5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzonitrile

C16H13N3S — CID 107930978

IUPAC5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzonitrile
SMILESCc1ccc(Sc2nc3ccc(C)cc3[nH]2)c(C#N)c1
InChIInChI=1S/C16H13N3S/c1-10-4-6-15(12(7-10)9-17)20-16-18-13-5-3-11(2)8-14(13)19-16/h3-8H,1-2H3,(H,18,19)
InChIKeySIFLDDNZKWHFJC-UHFFFAOYSA-N
MW279.37 g/mol
LogP4.20
Rot. Bonds2

About 5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzonitrile

5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzonitrile (PubChem CID 107930978) has the molecular formula C16H13N3S and a molecular weight of 279.37 g/mol. Its IUPAC name is 5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzonitrile
PubChem CID107930978
Molecular FormulaC16H13N3S
Molecular Weight279.37 g/mol
Exact Mass279.08
IUPAC Name5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzonitrile
SMILESCc1ccc(Sc2nc3ccc(C)cc3[nH]2)c(C#N)c1
InChIInChI=1S/C16H13N3S/c1-10-4-6-15(12(7-10)9-17)20-16-18-13-5-3-11(2)8-14(13)19-16/h3-8H,1-2H3,(H,18,19)
InChIKeySIFLDDNZKWHFJC-UHFFFAOYSA-N
XLogP4.20
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]aniline
CID 62874080
3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzonitrile
CID 102818482
5-bromo-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]benzonitrile
CID 114893409
5-amino-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]benzonitrile
CID 61295612
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-5-nitrobenzaldehyde
CID 23102050
2-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanenitrile
CID 60656440
6-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)disulfanyl]-1H-benzimidazole;molecular hydrogen
CID 144612475
(1R)-1-[3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]phenyl]ethanol
CID 63835956
2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzonitrile
CID 17221362
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-methylbenzonitrile
CID 114017353
5-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 107930967
1-[4-chloro-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]phenyl]-N-methylmethanamine
CID 114864533

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzonitrile?
The IUPAC name of 5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzonitrile (CID 107930978) is 5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzonitrile.
What is the SMILES notation for 5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzonitrile?
The canonical SMILES for 5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzonitrile is Cc1ccc(Sc2nc3ccc(C)cc3[nH]2)c(C#N)c1.
What is the InChIKey of 5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzonitrile?
The InChIKey is SIFLDDNZKWHFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3S/c1-10-4-6-15(12(7-10)9-17)20-16-18-13-5-3-11(2)8-14(13)19-16/h3-8H,1-2H3,(H,18,19).
What are the key properties of 5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzonitrile?
5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzonitrile has a molecular weight of 279.37 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzonitrile is sourced from PubChem (CID 107930978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).