3-chloro-5-[2-cyanoethyl(methyl)amino]-1,2-thiazole-4-carbonitrile

C8H7ClN4S — CID 3787818

IUPAC3-chloro-5-[2-cyanoethyl(methyl)amino]-1,2-thiazole-4-carbonitrile
SMILESCN(CCC#N)c1snc(Cl)c1C#N
InChIInChI=1S/C8H7ClN4S/c1-13(4-2-3-10)8-6(5-11)7(9)12-14-8/h2,4H2,1H3
InChIKeyCZASOKUWUIOKLL-UHFFFAOYSA-N
MW226.69 g/mol
LogP2.02
Rot. Bonds3

About 3-chloro-5-[2-cyanoethyl(methyl)amino]-1,2-thiazole-4-carbonitrile

3-chloro-5-[2-cyanoethyl(methyl)amino]-1,2-thiazole-4-carbonitrile (PubChem CID 3787818) has the molecular formula C8H7ClN4S and a molecular weight of 226.69 g/mol. Its IUPAC name is 3-chloro-5-[2-cyanoethyl(methyl)amino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[2-cyanoethyl(methyl)amino]-1,2-thiazole-4-carbonitrile
PubChem CID3787818
Molecular FormulaC8H7ClN4S
Molecular Weight226.69 g/mol
Exact Mass226.01
IUPAC Name3-chloro-5-[2-cyanoethyl(methyl)amino]-1,2-thiazole-4-carbonitrile
SMILESCN(CCC#N)c1snc(Cl)c1C#N
InChIInChI=1S/C8H7ClN4S/c1-13(4-2-3-10)8-6(5-11)7(9)12-14-8/h2,4H2,1H3
InChIKeyCZASOKUWUIOKLL-UHFFFAOYSA-N
XLogP2.02
TPSA63.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.69
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-Chloro-5-[4-(3,3-dimethylbutyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile
CID 47299194
3-Chloro-5-[4-(cyclopropylmethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile
CID 51119790
3-Chloro-5-(1-pyrrolidinyl)-4-isothiazolecarbonitrile
CID 47214659
3-Chloro-5-[2,2-difluoroethyl(ethyl)amino]-1,2-thiazole-4-carbonitrile
CID 100685716
3-Chloro-5-(2-fluoroethylamino)-1,2-thiazole-4-carbonitrile
CID 131084067
3-Chloro-5-(3-fluoroazetidin-1-yl)-1,2-thiazole-4-carbonitrile
CID 131176711
3-Chloro-5-(2,2-difluoropropylamino)-1,2-thiazole-4-carbonitrile
CID 131208998
3-Chloro-5-[cyclopropylmethyl(3,3,3-trifluoropropyl)amino]-1,2-thiazole-4-carbonitrile
CID 133429622
3-Chloro-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile
CID 133431576
5-[Bis(2-methoxyethyl)amino]-3-chloro-1,2-thiazole-4-carbonitrile
CID 56804294
4-(3-chloro-4-cyano-1,2-thiazol-5-yl)-N,N-dimethylpiperazine-1-sulfonamide
CID 45833696
3-Chloro-5-(2-methylpropylamino)-1,2-thiazole-4-carbonitrile
CID 47214667

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[2-cyanoethyl(methyl)amino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[2-cyanoethyl(methyl)amino]-1,2-thiazole-4-carbonitrile (CID 3787818) is 3-chloro-5-[2-cyanoethyl(methyl)amino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[2-cyanoethyl(methyl)amino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[2-cyanoethyl(methyl)amino]-1,2-thiazole-4-carbonitrile is CN(CCC#N)c1snc(Cl)c1C#N.
What is the InChIKey of 3-chloro-5-[2-cyanoethyl(methyl)amino]-1,2-thiazole-4-carbonitrile?
The InChIKey is CZASOKUWUIOKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN4S/c1-13(4-2-3-10)8-6(5-11)7(9)12-14-8/h2,4H2,1H3.
What are the key properties of 3-chloro-5-[2-cyanoethyl(methyl)amino]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[2-cyanoethyl(methyl)amino]-1,2-thiazole-4-carbonitrile has a molecular weight of 226.69 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[2-cyanoethyl(methyl)amino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 3787818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).