4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-methylbenzonitrile

C15H12N4S — CID 81276009

IUPAC4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-methylbenzonitrile
SMILESCc1cc(Sc2nc3ccc(N)cc3[nH]2)ccc1C#N
InChIInChI=1S/C15H12N4S/c1-9-6-12(4-2-10(9)8-16)20-15-18-13-5-3-11(17)7-14(13)19-15/h2-7H,17H2,1H3,(H,18,19)
InChIKeyCPTWULNWTOUYMT-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.48
Rot. Bonds2

About 4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-methylbenzonitrile

4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-methylbenzonitrile (PubChem CID 81276009) has the molecular formula C15H12N4S and a molecular weight of 280.36 g/mol. Its IUPAC name is 4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-methylbenzonitrile
PubChem CID81276009
Molecular FormulaC15H12N4S
Molecular Weight280.36 g/mol
Exact Mass280.08
IUPAC Name4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-methylbenzonitrile
SMILESCc1cc(Sc2nc3ccc(N)cc3[nH]2)ccc1C#N
InChIInChI=1S/C15H12N4S/c1-9-6-12(4-2-10(9)8-16)20-15-18-13-5-3-11(17)7-14(13)19-15/h2-7H,17H2,1H3,(H,18,19)
InChIKeyCPTWULNWTOUYMT-UHFFFAOYSA-N
XLogP3.48
TPSA78.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-4-methoxybenzonitrile
CID 81301506
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3H-benzimidazol-5-amine
CID 61372787
5-amino-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]benzonitrile
CID 61295612
4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbenzonitrile
CID 81282620
3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzonitrile
CID 102818482
5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzonitrile
CID 107930978
2-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile
CID 81282201
6-(1H-benzimidazol-2-ylsulfanyl)-2-methyl-1H-benzimidazole
CID 71321593
5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pyridin-2-amine
CID 62873903
4-(3,4-dichlorophenyl)sulfanyl-2-methylbenzonitrile
CID 81282287
2-[1-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]cyclopropyl]acetonitrile
CID 65496581
3-fluoro-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]aniline
CID 62874412

Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-methylbenzonitrile?
The IUPAC name of 4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-methylbenzonitrile (CID 81276009) is 4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-methylbenzonitrile.
What is the SMILES notation for 4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-methylbenzonitrile?
The canonical SMILES for 4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-methylbenzonitrile is Cc1cc(Sc2nc3ccc(N)cc3[nH]2)ccc1C#N.
What is the InChIKey of 4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-methylbenzonitrile?
The InChIKey is CPTWULNWTOUYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4S/c1-9-6-12(4-2-10(9)8-16)20-15-18-13-5-3-11(17)7-14(13)19-15/h2-7H,17H2,1H3,(H,18,19).
What are the key properties of 4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-methylbenzonitrile?
4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-methylbenzonitrile has a molecular weight of 280.36 g/mol, XLogP of 3.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-methylbenzonitrile is sourced from PubChem (CID 81276009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).