2-(1H-benzimidazol-2-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile

C16H14N4S — CID 596156

IUPAC2-(1H-benzimidazol-2-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C16H14N4S/c1-10-7-11(2)18-16(12(10)8-17)21-9-15-19-13-5-3-4-6-14(13)20-15/h3-7H,9H2,1-2H3,(H,19,20)
InChIKeyWPJVQVKEGZOOOJ-UHFFFAOYSA-N
MW294.38 g/mol
LogP3.74
Rot. Bonds3

About 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile

2-(1H-benzimidazol-2-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 596156) has the molecular formula C16H14N4S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile
PubChem CID596156
Molecular FormulaC16H14N4S
Molecular Weight294.38 g/mol
Exact Mass294.09
IUPAC Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C16H14N4S/c1-10-7-11(2)18-16(12(10)8-17)21-9-15-19-13-5-3-4-6-14(13)20-15/h3-7H,9H2,1-2H3,(H,19,20)
InChIKeyWPJVQVKEGZOOOJ-UHFFFAOYSA-N
XLogP3.74
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Benzylthiobenzimidazole
CID 416770
2-{2-[(4-methylphenyl)sulfonyl]ethyl}-1H-benzimidazole
CID 685518
alpha-(Phenylmethylene)-1H-benzimidazole-2-acetonitrile
CID 5463326
4-(1H-benzimidazol-2-ylsulfanyl)benzene-1,2-dicarbonitrile
CID 672446
N-(4-cyanophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 776782
1H-1,3-benzimidazol-2-ylmethyl phenyl sulfide
CID 1486498
7-Methyl-2-(thiophen-2'-yl)-1H-benzo[d]imidazole (11)
CID 60646299
2-[3-(1H-Benzoimidazol-2-yl)-pyridin-2-ylsulfanyl]-N-tert-butyl-acetamide
CID 1432482
methyl 2-(1H-benzimidazol-2-yl)-2-cyano-N-phenylethanimidothioate
CID 2813688
1-[5-(1H-Benzoimidazol-2-yl)-pyridin-2-ylsulfanyl]-propan-2-one
CID 6487442
2-[(4-fluorophenyl)methylsulfanyl]-1H-benzimidazole
CID 694650
1-(Butan-2-ylsulfanyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3905734

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile (CID 596156) is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(SCc2nc3ccccc3[nH]2)n1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is WPJVQVKEGZOOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4S/c1-10-7-11(2)18-16(12(10)8-17)21-9-15-19-13-5-3-4-6-14(13)20-15/h3-7H,9H2,1-2H3,(H,19,20).
What are the key properties of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile?
2-(1H-benzimidazol-2-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 294.38 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 596156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).