2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-methylpyridine-3-carbonitrile;hydrochloride

C15H13ClN4S — CID 163329153

IUPAC2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-methylpyridine-3-carbonitrile;hydrochloride
SMILESCc1ccc(C#N)c(SCc2nc3ccccc3[nH]2)n1.Cl
InChIInChI=1S/C15H12N4S.ClH/c1-10-6-7-11(8-16)15(17-10)20-9-14-18-12-4-2-3-5-13(12)19-14;/h2-7H,9H2,1H3,(H,18,19);1H
InChIKeyKEWHFLQNTJWGSG-UHFFFAOYSA-N
MW316.82 g/mol
LogP3.85
Rot. Bonds3

About 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-methylpyridine-3-carbonitrile;hydrochloride

2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-methylpyridine-3-carbonitrile;hydrochloride (PubChem CID 163329153) has the molecular formula C15H13ClN4S and a molecular weight of 316.82 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-methylpyridine-3-carbonitrile;hydrochloride.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-methylpyridine-3-carbonitrile;hydrochloride
PubChem CID163329153
Molecular FormulaC15H13ClN4S
Molecular Weight316.82 g/mol
Exact Mass316.05
IUPAC Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-methylpyridine-3-carbonitrile;hydrochloride
SMILESCc1ccc(C#N)c(SCc2nc3ccccc3[nH]2)n1.Cl
InChIInChI=1S/C15H12N4S.ClH/c1-10-6-7-11(8-16)15(17-10)20-9-14-18-12-4-2-3-5-13(12)19-14;/h2-7H,9H2,1H3,(H,18,19);1H
InChIKeyKEWHFLQNTJWGSG-UHFFFAOYSA-N
XLogP3.85
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.82
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile
CID 1006253
2-(1H-benzimidazol-2-ylmethylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 667183
(5S,8S)-2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-8-propan-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 40622048
3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 5066947
6-methyl-2-[(3-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile
CID 62771802
2-(1H-benzimidazol-2-yl)acetonitrile
CID 53446454
2-[2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanylmethyl]-1H-benzimidazole
CID 13163511
1-(1H-benzimidazol-2-yl)-N-methylmethanamine;dihydrochloride
CID 13169407
2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-chloro-6-phenylpyrimidine-5-carbonitrile
CID 46703322
N-(1H-benzimidazol-2-ylmethyl)-2-cyano-N-methylbenzenesulfonamide
CID 35385409
2-(1H-imidazol-2-ylsulfanylmethyl)-1H-benzimidazole
CID 121223242
2-[(4-methylphenyl)methylsulfanylmethyl]-1H-benzimidazole
CID 954581

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-methylpyridine-3-carbonitrile;hydrochloride?
The IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-methylpyridine-3-carbonitrile;hydrochloride (CID 163329153) is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-methylpyridine-3-carbonitrile;hydrochloride.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-methylpyridine-3-carbonitrile;hydrochloride?
The canonical SMILES for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-methylpyridine-3-carbonitrile;hydrochloride is Cc1ccc(C#N)c(SCc2nc3ccccc3[nH]2)n1.Cl.
What is the InChIKey of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-methylpyridine-3-carbonitrile;hydrochloride?
The InChIKey is KEWHFLQNTJWGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4S.ClH/c1-10-6-7-11(8-16)15(17-10)20-9-14-18-12-4-2-3-5-13(12)19-14;/h2-7H,9H2,1H3,(H,18,19);1H.
What are the key properties of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-methylpyridine-3-carbonitrile;hydrochloride?
2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-methylpyridine-3-carbonitrile;hydrochloride has a molecular weight of 316.82 g/mol, XLogP of 3.85, 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)-6-methylpyridine-3-carbonitrile;hydrochloride is sourced from PubChem (CID 163329153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).