3-methyl-5-(2-methylsulfanylanilino)-1,2-thiazole-4-carbonitrile

C12H11N3S2 — CID 107646947

IUPAC3-methyl-5-(2-methylsulfanylanilino)-1,2-thiazole-4-carbonitrile
SMILESCSc1ccccc1Nc1snc(C)c1C#N
InChIInChI=1S/C12H11N3S2/c1-8-9(7-13)12(17-15-8)14-10-5-3-4-6-11(10)16-2/h3-6,14H,1-2H3
InChIKeyILKGXZKQKBSBIF-UHFFFAOYSA-N
MW261.38 g/mol
LogP3.79
Rot. Bonds3

About 3-methyl-5-(2-methylsulfanylanilino)-1,2-thiazole-4-carbonitrile

3-methyl-5-(2-methylsulfanylanilino)-1,2-thiazole-4-carbonitrile (PubChem CID 107646947) has the molecular formula C12H11N3S2 and a molecular weight of 261.38 g/mol. Its IUPAC name is 3-methyl-5-(2-methylsulfanylanilino)-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-5-(2-methylsulfanylanilino)-1,2-thiazole-4-carbonitrile
PubChem CID107646947
Molecular FormulaC12H11N3S2
Molecular Weight261.38 g/mol
Exact Mass261.04
IUPAC Name3-methyl-5-(2-methylsulfanylanilino)-1,2-thiazole-4-carbonitrile
SMILESCSc1ccccc1Nc1snc(C)c1C#N
InChIInChI=1S/C12H11N3S2/c1-8-9(7-13)12(17-15-8)14-10-5-3-4-6-11(10)16-2/h3-6,14H,1-2H3
InChIKeyILKGXZKQKBSBIF-UHFFFAOYSA-N
XLogP3.79
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.38
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-5-(2,4,5-trifluoroanilino)-1,2-thiazole-4-carbonitrile
CID 79376141
5-(2-chloro-5-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 107531703
5-(2,4-dichloroanilino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 79376487
5-(3-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 79376316
5-(4-bromo-2,5-difluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 107608269
5-(5-chloro-2-methylanilino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 79375615
3-methyl-5-(3,4,5-trifluoroanilino)-1,2-thiazole-4-carbonitrile
CID 79376054
5-[4-fluoro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carbonitrile
CID 79375707
5-(4-bromo-3-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 79375133
5-(3-cyano-4-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 79375210
5-[2-chloro-5-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carbonitrile
CID 79375532
3-bromo-5-(2-hydroxyanilino)-1,2-thiazole-4-carbonitrile
CID 23792210

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(2-methylsulfanylanilino)-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-methyl-5-(2-methylsulfanylanilino)-1,2-thiazole-4-carbonitrile (CID 107646947) is 3-methyl-5-(2-methylsulfanylanilino)-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-5-(2-methylsulfanylanilino)-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-methyl-5-(2-methylsulfanylanilino)-1,2-thiazole-4-carbonitrile is CSc1ccccc1Nc1snc(C)c1C#N.
What is the InChIKey of 3-methyl-5-(2-methylsulfanylanilino)-1,2-thiazole-4-carbonitrile?
The InChIKey is ILKGXZKQKBSBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3S2/c1-8-9(7-13)12(17-15-8)14-10-5-3-4-6-11(10)16-2/h3-6,14H,1-2H3.
What are the key properties of 3-methyl-5-(2-methylsulfanylanilino)-1,2-thiazole-4-carbonitrile?
3-methyl-5-(2-methylsulfanylanilino)-1,2-thiazole-4-carbonitrile has a molecular weight of 261.38 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(2-methylsulfanylanilino)-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 107646947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).