1-(4-bromo-2-ethylphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile

C16H12BrN3S — CID 104718511

IUPAC1-(4-bromo-2-ethylphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
SMILESCCc1cc(Br)ccc1-n1c(=S)[nH]c2c(C#N)cccc21
InChIInChI=1S/C16H12BrN3S/c1-2-10-8-12(17)6-7-13(10)20-14-5-3-4-11(9-18)15(14)19-16(20)21/h3-8H,2H2,1H3,(H,19,21)
InChIKeyUWJKZCDUWDYMIT-UHFFFAOYSA-N
MW358.26 g/mol
LogP4.88
Rot. Bonds2

About 1-(4-bromo-2-ethylphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile

1-(4-bromo-2-ethylphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile (PubChem CID 104718511) has the molecular formula C16H12BrN3S and a molecular weight of 358.26 g/mol. Its IUPAC name is 1-(4-bromo-2-ethylphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-bromo-2-ethylphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
PubChem CID104718511
Molecular FormulaC16H12BrN3S
Molecular Weight358.26 g/mol
Exact Mass356.99
IUPAC Name1-(4-bromo-2-ethylphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
SMILESCCc1cc(Br)ccc1-n1c(=S)[nH]c2c(C#N)cccc21
InChIInChI=1S/C16H12BrN3S/c1-2-10-8-12(17)6-7-13(10)20-14-5-3-4-11(9-18)15(14)19-16(20)21/h3-8H,2H2,1H3,(H,19,21)
InChIKeyUWJKZCDUWDYMIT-UHFFFAOYSA-N
XLogP4.88
TPSA44.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 54.88
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

1-(2-bromo-4-fluorophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718171
1-(4-bromo-2,3-dichlorophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 107791503
1-(2-methylsulfanylphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 107645339
3-(4-bromo-2-ethylphenyl)-6-methyl-1H-benzimidazole-2-thione
CID 81288747
1-(2,3-difluorophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718227
1-(2-fluoro-5-methoxyphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718493
1-(2-chloro-5-methoxyphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718302
1-(3-cyanophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718152
1-butyl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718057
4-chloro-2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
CID 104836524
3-(4-bromo-2-fluorophenyl)-7-chloro-1H-benzimidazole-2-thione
CID 104836205
2-sulfanylidene-1-(2,3,3-trimethylbutyl)-3H-benzimidazole-4-carbonitrile
CID 104718546

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-ethylphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The IUPAC name of 1-(4-bromo-2-ethylphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile (CID 104718511) is 1-(4-bromo-2-ethylphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-(4-bromo-2-ethylphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The canonical SMILES for 1-(4-bromo-2-ethylphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile is CCc1cc(Br)ccc1-n1c(=S)[nH]c2c(C#N)cccc21.
What is the InChIKey of 1-(4-bromo-2-ethylphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The InChIKey is UWJKZCDUWDYMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3S/c1-2-10-8-12(17)6-7-13(10)20-14-5-3-4-11(9-18)15(14)19-16(20)21/h3-8H,2H2,1H3,(H,19,21).
What are the key properties of 1-(4-bromo-2-ethylphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
1-(4-bromo-2-ethylphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile has a molecular weight of 358.26 g/mol, XLogP of 4.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-ethylphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 104718511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).