3-(2-bromo-5-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile

C15H10BrN3OS — CID 104714542

IUPAC3-(2-bromo-5-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
SMILESCOc1ccc(Br)c(-n2c(=S)[nH]c3ccc(C#N)cc32)c1
InChIInChI=1S/C15H10BrN3OS/c1-20-10-3-4-11(16)13(7-10)19-14-6-9(8-17)2-5-12(14)18-15(19)21/h2-7H,1H3,(H,18,21)
InChIKeyYOFOYNNORHUSMD-UHFFFAOYSA-N
MW360.24 g/mol
LogP4.33
Rot. Bonds2

About 3-(2-bromo-5-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile

3-(2-bromo-5-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile (PubChem CID 104714542) has the molecular formula C15H10BrN3OS and a molecular weight of 360.24 g/mol. Its IUPAC name is 3-(2-bromo-5-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-(2-bromo-5-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
PubChem CID104714542
Molecular FormulaC15H10BrN3OS
Molecular Weight360.24 g/mol
Exact Mass358.97
IUPAC Name3-(2-bromo-5-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
SMILESCOc1ccc(Br)c(-n2c(=S)[nH]c3ccc(C#N)cc32)c1
InChIInChI=1S/C15H10BrN3OS/c1-20-10-3-4-11(16)13(7-10)19-14-6-9(8-17)2-5-12(14)18-15(19)21/h2-7H,1H3,(H,18,21)
InChIKeyYOFOYNNORHUSMD-UHFFFAOYSA-N
XLogP4.33
TPSA53.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.24
LogP ≤ 54.33
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

6-bromo-3-(2-bromo-5-methoxyphenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66088419
3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714200
3-(4-ethoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714196
3-(2-bromo-4,6-dimethylphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714589
3-(4-bromo-3-chlorophenyl)-5-methoxy-1H-benzimidazole-2-thione
CID 107613867
3-(2-ethoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714217
2-sulfanylidene-3-(2,3,5-trifluorophenyl)-1H-benzimidazole-5-carbonitrile
CID 104714454
3-(4-fluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714223
3-bromo-4-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
CID 107791580
3-(4-chloro-2-iodophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 107636862
3-(4-chlorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714192
3-(3,5-difluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714240

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The IUPAC name of 3-(2-bromo-5-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile (CID 104714542) is 3-(2-bromo-5-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-(2-bromo-5-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The canonical SMILES for 3-(2-bromo-5-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile is COc1ccc(Br)c(-n2c(=S)[nH]c3ccc(C#N)cc32)c1.
What is the InChIKey of 3-(2-bromo-5-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The InChIKey is YOFOYNNORHUSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN3OS/c1-20-10-3-4-11(16)13(7-10)19-14-6-9(8-17)2-5-12(14)18-15(19)21/h2-7H,1H3,(H,18,21).
What are the key properties of 3-(2-bromo-5-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
3-(2-bromo-5-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile has a molecular weight of 360.24 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 104714542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).