3-methoxy-2-(6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile

C16H13N3OS — CID 107468789

IUPAC3-methoxy-2-(6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
SMILESCOc1cccc(C#N)c1-n1c(=S)[nH]c2ccc(C)cc21
InChIInChI=1S/C16H13N3OS/c1-10-6-7-12-13(8-10)19(16(21)18-12)15-11(9-17)4-3-5-14(15)20-2/h3-8H,1-2H3,(H,18,21)
InChIKeyRLHLJUOUPVXTOV-UHFFFAOYSA-N
MW295.37 g/mol
LogP3.88
Rot. Bonds2

About 3-methoxy-2-(6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile

3-methoxy-2-(6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile (PubChem CID 107468789) has the molecular formula C16H13N3OS and a molecular weight of 295.37 g/mol. Its IUPAC name is 3-methoxy-2-(6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile.

Molecular Properties

Compound Name3-methoxy-2-(6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
PubChem CID107468789
Molecular FormulaC16H13N3OS
Molecular Weight295.37 g/mol
Exact Mass295.08
IUPAC Name3-methoxy-2-(6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
SMILESCOc1cccc(C#N)c1-n1c(=S)[nH]c2ccc(C)cc21
InChIInChI=1S/C16H13N3OS/c1-10-6-7-12-13(8-10)19(16(21)18-12)15-11(9-17)4-3-5-14(15)20-2/h3-8H,1-2H3,(H,18,21)
InChIKeyRLHLJUOUPVXTOV-UHFFFAOYSA-N
XLogP3.88
TPSA53.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bromo-6-fluorophenyl)-5-methyl-1H-benzimidazole-2-thione
CID 107601278
3-(2,6-difluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714221
5,6-dimethoxy-3-(3-methylphenyl)-1H-benzimidazole-2-thione
CID 83005907
2-(6-hydroxy-5-methyl-2,4-dioxopyrimidin-1-yl)-3-methoxybenzonitrile
CID 107470100
3-(3-bromo-5-methoxyphenyl)-5-methyl-1H-benzimidazole-2-thione
CID 82860890
3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714200
3-(2-bromo-4,6-dimethylphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714589
5,6-dimethoxy-3-(4-methylphenyl)-1H-benzimidazole-2-thione
CID 83005908
3-(2-ethoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714217
3-(4-fluoro-2-methoxyphenyl)-6-methyl-1H-benzimidazole-2-thione
CID 63547109
2-(2-methoxy-4-methylphenyl)benzonitrile
CID 19389898
3-(4-bromo-3,5-dimethylphenyl)-5-methyl-1H-benzimidazole-2-thione
CID 107575757

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile?
The IUPAC name of 3-methoxy-2-(6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile (CID 107468789) is 3-methoxy-2-(6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile.
What is the SMILES notation for 3-methoxy-2-(6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile?
The canonical SMILES for 3-methoxy-2-(6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile is COc1cccc(C#N)c1-n1c(=S)[nH]c2ccc(C)cc21.
What is the InChIKey of 3-methoxy-2-(6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile?
The InChIKey is RLHLJUOUPVXTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3OS/c1-10-6-7-12-13(8-10)19(16(21)18-12)15-11(9-17)4-3-5-14(15)20-2/h3-8H,1-2H3,(H,18,21).
What are the key properties of 3-methoxy-2-(6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile?
3-methoxy-2-(6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile has a molecular weight of 295.37 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile is sourced from PubChem (CID 107468789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).