2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile

C21H16N4S — CID 1006253

IUPAC2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile
SMILESCc1ccc2nc(CSc3nc(-c4ccccc4)ccc3C#N)[nH]c2c1
InChIInChI=1S/C21H16N4S/c1-14-7-9-18-19(11-14)24-20(23-18)13-26-21-16(12-22)8-10-17(25-21)15-5-3-2-4-6-15/h2-11H,13H2,1H3,(H,23,24)
InChIKeyRTEALJNYRDAXNB-UHFFFAOYSA-N
MW356.45 g/mol
LogP5.10
Rot. Bonds4

About 2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile

2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile (PubChem CID 1006253) has the molecular formula C21H16N4S and a molecular weight of 356.45 g/mol. Its IUPAC name is 2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile
PubChem CID1006253
Molecular FormulaC21H16N4S
Molecular Weight356.45 g/mol
Exact Mass356.11
IUPAC Name2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile
SMILESCc1ccc2nc(CSc3nc(-c4ccccc4)ccc3C#N)[nH]c2c1
InChIInChI=1S/C21H16N4S/c1-14-7-9-18-19(11-14)24-20(23-18)13-26-21-16(12-22)8-10-17(25-21)15-5-3-2-4-6-15/h2-11H,13H2,1H3,(H,23,24)
InChIKeyRTEALJNYRDAXNB-UHFFFAOYSA-N
XLogP5.10
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.45
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-{4-[Amino(imino)methyl]phenyl}-2-thienyl)-1H-benzimidazole-6-carboximidamide dihydrochloride
CID 449090
2-[(1H-Benzimidazol-2-ylmethyl)sulfanyl]-4,6-dimethylnicotinonitrile
CID 596156
N-(4-cyanophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 776782
2-phenyl-1H-1,3-benzodiazole-5-carbonitrile
CID 14903274
2-[(4-Tert-Butylphenyl)amino]-1h-Benzimidazole-6-Carbonitrile
CID 70686838
1-(Butan-2-ylsulfanyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3905734
2-(1H-Benzoimidazol-2-yl)-3-phenyl-2H-benzo[1,4]thiazine
CID 4162424
2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-chloro-6-phenylpyrimidine-5-carbonitrile
CID 46703322
2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-hydrazinyl-6-phenylpyrimidine-5-carbonitrile
CID 46703323
2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(methylamino)-6-phenylpyrimidine-5-carbonitrile
CID 46703325
2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(ethylamino)-6-phenylpyrimidine-5-carbonitrile
CID 46703326
2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-(pyridin-4-ylamino)pyrimidine-5-carbonitrile
CID 46703460

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile?
The IUPAC name of 2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile (CID 1006253) is 2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile is Cc1ccc2nc(CSc3nc(-c4ccccc4)ccc3C#N)[nH]c2c1.
What is the InChIKey of 2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile?
The InChIKey is RTEALJNYRDAXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4S/c1-14-7-9-18-19(11-14)24-20(23-18)13-26-21-16(12-22)8-10-17(25-21)15-5-3-2-4-6-15/h2-11H,13H2,1H3,(H,23,24).
What are the key properties of 2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile?
2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile has a molecular weight of 356.45 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 1006253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).