3-bromo-4-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile

C15H10BrN3S — CID 107791580

IUPAC3-bromo-4-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
SMILESCc1ccc2c(c1)[nH]c(=S)n2-c1ccc(C#N)cc1Br
InChIInChI=1S/C15H10BrN3S/c1-9-2-4-14-12(6-9)18-15(20)19(14)13-5-3-10(8-17)7-11(13)16/h2-7H,1H3,(H,18,20)
InChIKeyPZAPGXIFRAZBQF-UHFFFAOYSA-N
MW344.24 g/mol
LogP4.63
Rot. Bonds1

About 3-bromo-4-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile

3-bromo-4-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile (PubChem CID 107791580) has the molecular formula C15H10BrN3S and a molecular weight of 344.24 g/mol. Its IUPAC name is 3-bromo-4-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
PubChem CID107791580
Molecular FormulaC15H10BrN3S
Molecular Weight344.24 g/mol
Exact Mass342.98
IUPAC Name3-bromo-4-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
SMILESCc1ccc2c(c1)[nH]c(=S)n2-c1ccc(C#N)cc1Br
InChIInChI=1S/C15H10BrN3S/c1-9-2-4-14-12(6-9)18-15(20)19(14)13-5-3-10(8-17)7-11(13)16/h2-7H,1H3,(H,18,20)
InChIKeyPZAPGXIFRAZBQF-UHFFFAOYSA-N
XLogP4.63
TPSA44.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.24
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-4-methylbenzonitrile
CID 63544951
3-(2-bromo-4-methylphenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592038
3-(5-bromo-2-chlorophenyl)-6-methyl-1H-benzimidazole-2-thione
CID 63547662
3-(4-bromo-2-ethylphenyl)-6-methyl-1H-benzimidazole-2-thione
CID 81288747
3-(5-bromo-2-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione
CID 43661116
3-(2-fluoro-5-methylphenyl)-6-methyl-1H-benzimidazole-2-thione
CID 43660881
3-bromo-4-(7-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile
CID 107791586
3-(2-bromo-4,6-dimethylphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714589
3-(2-bromo-5-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714542
3-(5-chloro-2-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione
CID 43661017
3-(4-fluoro-2-methoxyphenyl)-6-methyl-1H-benzimidazole-2-thione
CID 63547109
4-methyl-3-(2-sulfanylidene-3H-imidazo[4,5-c]pyridin-1-yl)benzonitrile
CID 79295565

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile?
The IUPAC name of 3-bromo-4-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile (CID 107791580) is 3-bromo-4-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile.
What is the SMILES notation for 3-bromo-4-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile?
The canonical SMILES for 3-bromo-4-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile is Cc1ccc2c(c1)[nH]c(=S)n2-c1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile?
The InChIKey is PZAPGXIFRAZBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN3S/c1-9-2-4-14-12(6-9)18-15(20)19(14)13-5-3-10(8-17)7-11(13)16/h2-7H,1H3,(H,18,20).
What are the key properties of 3-bromo-4-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile?
3-bromo-4-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile has a molecular weight of 344.24 g/mol, XLogP of 4.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile is sourced from PubChem (CID 107791580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).