3-(2-bromo-4,6-dimethylphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile

C16H12BrN3S — CID 104714589

IUPAC3-(2-bromo-4,6-dimethylphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
SMILESCc1cc(C)c(-n2c(=S)[nH]c3ccc(C#N)cc32)c(Br)c1
InChIInChI=1S/C16H12BrN3S/c1-9-5-10(2)15(12(17)6-9)20-14-7-11(8-18)3-4-13(14)19-16(20)21/h3-7H,1-2H3,(H,19,21)
InChIKeyBYQJWOGQHRCDEX-UHFFFAOYSA-N
MW358.26 g/mol
LogP4.94
Rot. Bonds1

About 3-(2-bromo-4,6-dimethylphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile

3-(2-bromo-4,6-dimethylphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile (PubChem CID 104714589) has the molecular formula C16H12BrN3S and a molecular weight of 358.26 g/mol. Its IUPAC name is 3-(2-bromo-4,6-dimethylphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-(2-bromo-4,6-dimethylphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
PubChem CID104714589
Molecular FormulaC16H12BrN3S
Molecular Weight358.26 g/mol
Exact Mass356.99
IUPAC Name3-(2-bromo-4,6-dimethylphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
SMILESCc1cc(C)c(-n2c(=S)[nH]c3ccc(C#N)cc32)c(Br)c1
InChIInChI=1S/C16H12BrN3S/c1-9-5-10(2)15(12(17)6-9)20-14-7-11(8-18)3-4-13(14)19-16(20)21/h3-7H,1-2H3,(H,19,21)
InChIKeyBYQJWOGQHRCDEX-UHFFFAOYSA-N
XLogP4.94
TPSA44.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 54.94
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-(2,6-difluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714221
3-(2-bromo-5-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714542
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-(3,5-difluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714240
3-(4-chlorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714192
3-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-4-methylbenzonitrile
CID 63544951
3-(4-ethoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714196
3-(dimethylamino)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714615
3-pentan-3-yl-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 113444488
3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714200
2-sulfanylidene-3-(2,3,5-trifluorophenyl)-1H-benzimidazole-5-carbonitrile
CID 104714454

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4,6-dimethylphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The IUPAC name of 3-(2-bromo-4,6-dimethylphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile (CID 104714589) is 3-(2-bromo-4,6-dimethylphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-(2-bromo-4,6-dimethylphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The canonical SMILES for 3-(2-bromo-4,6-dimethylphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile is Cc1cc(C)c(-n2c(=S)[nH]c3ccc(C#N)cc32)c(Br)c1.
What is the InChIKey of 3-(2-bromo-4,6-dimethylphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The InChIKey is BYQJWOGQHRCDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3S/c1-9-5-10(2)15(12(17)6-9)20-14-7-11(8-18)3-4-13(14)19-16(20)21/h3-7H,1-2H3,(H,19,21).
What are the key properties of 3-(2-bromo-4,6-dimethylphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
3-(2-bromo-4,6-dimethylphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile has a molecular weight of 358.26 g/mol, XLogP of 4.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4,6-dimethylphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 104714589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).