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Magelia
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[*] posted on 30-10-2012 at 17:17
New Compound


I believe I have synthesized a new compound. How should I go about the next step?

Is this a big accomplishment, synthesizing a new compound?

My compound is attached if you do not believe it is truly a new compound!

[Edited on 31-10-2012 by Magelia]

[Edited on 31-10-2012 by Magelia]
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Magelia
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[*] posted on 30-10-2012 at 17:36


Compound attached.

untitled.png - 32kB
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Lambda-Eyde
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[*] posted on 30-10-2012 at 17:46


First, name the compound (using IUPAC nomenclature, of course), then do a SciFinder search or similar to see if it has been reported earlier. Also, provide an NMR spectrum so you can be sure that it's the compound you're speaking of.



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Magelia
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[*] posted on 30-10-2012 at 17:59


Yes, it is the compound. I had the NMR expert look into it, and it is indeed the dimer.

I did do a search on scifinder and found nothing.
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Dr.Bob
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[*] posted on 31-10-2012 at 06:01


Now you buy donuts for the research team. That is what we always did when we achieved a major goal for the team, like a publication or novel molecule.
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[*] posted on 31-10-2012 at 06:40


Ok, if it's new then congrats.

What is it good for? Is there any similar like substances, or does it have any idea that what could it be used in?

If the answer for the above questions is yes, then write an article, make 4-5 similar comounds and send it to a chemical journal. If they also think that this is good for something, then they may publish it.

P.S.: today I have made 2 new compounds :D




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[*] posted on 31-10-2012 at 11:06


turn it into a salt, get a crystal structure, bam! publication
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Magelia
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[*] posted on 31-10-2012 at 13:17


Ok thanks!

Could anyone double check in their database that my compound is actually a "new" compound if you guys don't mind? :)
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[*] posted on 31-10-2012 at 18:10


A quick structure search in SciFinder turned up no hits, indicating it's probably unknown.

If you don't mind my asking, how did you make this? From your writing, it sounds like you dimerised the parent N-benzyl thioamide. I was working on this type of chemistry a while back, it was pretty annoying (and even worse for a co-worker, who spent really significant amounts of time on it!). We had some really ugly thioamides, though, which didn't help (and, of course, half the irritation comes from having to make the thioamides themselves!).
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[*] posted on 1-11-2012 at 05:27


Hey guys! I have some super basic questions. I hope these aren't too simple.

1. How are you making these new compounds?
2. How do you confirm that they are the compounds?
3. Why are you making them?

Sorry if this is annoying to answer or anything like that. I'm very interested in this topic though and would like a short walk through to get up to speed.
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[*] posted on 1-11-2012 at 09:50


What is so special about making new compounds? I am quite sure that I also can make new compounds which never have been made before. It is like playing with big people's LEGO which allows you to make new objects from small bricks which have never been made before.

Making a new compound in itself is not that spectacular, you have to explain what is special about your compound. Does the synthetic procedure for making it add something new to the science of chemistry (e.g. some not yet known kind of reaction or a very smart and uncommon combination of already known reactions)? Has the newly made compound special properties which really set it apart from other compounds?




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Magelia
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[*] posted on 5-11-2012 at 20:55


Yah, it's weird... anyone know the possible mechanism to which my above compound dimerized?
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[*] posted on 5-11-2012 at 21:32


I've made compounds new to chemistry during undergraduate research...just juggle around a few functional groups and you have scores of them. That doesn't make them extremely exciting, though it is cool.



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[*] posted on 6-11-2012 at 04:03


One name of your compound would be
N,N'-dibenzyl-dodecyl-6,7-thioamide

[Edited on 6-11-2012 by AndersHoveland]




I'm not saying let's go kill all the stupid people...I'm just saying lets remove all the warning labels and let the problem sort itself out.
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Magelia
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[*] posted on 6-11-2012 at 12:11


Thanks for the reply! Still trying to figure out what is going on!
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[*] posted on 6-11-2012 at 12:43


Quote: Originally posted by AndersHoveland  
One name of your compound would be
N,N'-dibenzyl-dodecyl-6,7-thioamide

[Edited on 6-11-2012 by AndersHoveland]

That would be a name for it, but it wouldn't be a correct name for it.
The molecule has two thioamide groups, that name has only one
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[*] posted on 6-11-2012 at 13:36


Quote: Originally posted by unionised  
Quote: Originally posted by AndersHoveland  
One name of your compound would be
N,N'-dibenzyl-dodecyl-6,7-thioamide

[Edited on 6-11-2012 by AndersHoveland]

That would be a name for it, but it wouldn't be a correct name for it.
The molecule has two thioamide groups, that name has only one




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UnintentionalChaos
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[*] posted on 6-11-2012 at 16:00


Quote: Originally posted by gutter_ca  
Quote: Originally posted by unionised  
Quote: Originally posted by AndersHoveland  
One name of your compound would be
N,N'-dibenzyl-dodecyl-6,7-thioamide

[Edited on 6-11-2012 by AndersHoveland]

That would be a name for it, but it wouldn't be a correct name for it.
The molecule has two thioamide groups, that name has only one


(N,N'-dibenzyl)-Dodecane,6-7-bisthiocarboxamide perhaps. Probably not IUPAC, but intelligible.




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Magelia
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[*] posted on 6-11-2012 at 16:59


Anyone know how I can draw the mechanism of its formation from its mono part? Mechanism of the formation of the dimer?
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[*] posted on 7-11-2012 at 01:09


We always thought it went via enolisation, followed by oxidative coupling to the disulfide and then a (3,3)-sigmatropic rearrangement (like a Cope or Claisen rearrangement) to give the dimer.

There's a bit of literature out there on this stuff, which supports that mechanism.
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Magelia
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[*] posted on 7-11-2012 at 04:58


Could you perhaps let me know if my mechanism drawn below is correct?

I tried looking for a mechanism in literature but wasn't able to find one.






[Edited on 7-11-2012 by Magelia]
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kristofvagyok
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[*] posted on 7-11-2012 at 10:41


Quote: Originally posted by Magelia  
Could you perhaps let me know if my mechanism drawn below is correct?


Never ever seen such reaction.

The S-S bond could form if vou oxidize it a bit, but I'm a bit unsure that wit will work with thioamides... Also the isomerisation and the C-C bond forming is also a really strange thing there...

Do you have any else data except the NMR? An MS? Also could you post the reaction conditions? This sketch reaction mechanism looks really weird with this isomerisation and condensation....




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[*] posted on 7-11-2012 at 21:46


Yup, that's pretty much it. As kristofvagyok says, it should need an oxidant to form the disulfide, but we saw cases where there was no obvious oxidant (and that includes dissolved oxygen, which we removed from the solvents), so it's possible that something else is going on, too.

There is, as I said, some good literature on this - mostly intramolecular reactions, but I believe some examples of intermolecular (and we certainly got some intermolecular ones to work, just never reliably enough to be useful). I think the relevant stuff goes back to the 70s, at least. I'm afraid it wasn't a core component of my work, however, so I'm not as up on those details as my colleague.
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Magelia
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[*] posted on 9-11-2012 at 19:11


Quote: Originally posted by kristofvagyok  


Never ever seen such reaction.

Do you have any else data except the NMR? An MS? Also could you post the reaction conditions? This sketch reaction mechanism looks really weird with this isomerisation and condensation....


No, I do not have a MS. Reaction conditions: Heptyne + Benzyl amine + sulfur.

Ever hear of such a rxn?
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[*] posted on 10-11-2012 at 13:35


Quote: Originally posted by Magelia  

No, I do not have a MS. Reaction conditions: Heptyne + Benzyl amine + sulfur.

Ever hear of such a rxn?

I have heard about that reaction, that is not the tricky part. The question would be that how do you know that the thioamide forms a dimer with a reaction mechanism that you have described above? That is the part what is a bit wierd to me.

But I will check it on Monday at the library.




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