4-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)benzene-1,2-dicarbonitrile

C15H7BrN4S — CID 107791541

IUPAC4-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(-n2c(=S)[nH]c3ccc(Br)cc32)cc1C#N
InChIInChI=1S/C15H7BrN4S/c16-11-2-4-13-14(6-11)20(15(21)19-13)12-3-1-9(7-17)10(5-12)8-18/h1-6H,(H,19,21)
InChIKeyJTVFVJLARVJNJM-UHFFFAOYSA-N
MW355.22 g/mol
LogP4.19
Rot. Bonds1

About 4-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)benzene-1,2-dicarbonitrile

4-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)benzene-1,2-dicarbonitrile (PubChem CID 107791541) has the molecular formula C15H7BrN4S and a molecular weight of 355.22 g/mol. Its IUPAC name is 4-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)benzene-1,2-dicarbonitrile
PubChem CID107791541
Molecular FormulaC15H7BrN4S
Molecular Weight355.22 g/mol
Exact Mass353.96
IUPAC Name4-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(-n2c(=S)[nH]c3ccc(Br)cc32)cc1C#N
InChIInChI=1S/C15H7BrN4S/c16-11-2-4-13-14(6-11)20(15(21)19-13)12-3-1-9(7-17)10(5-12)8-18/h1-6H,(H,19,21)
InChIKeyJTVFVJLARVJNJM-UHFFFAOYSA-N
XLogP4.19
TPSA68.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.22
LogP ≤ 54.19
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

5-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-2-fluorobenzonitrile
CID 65346904
5-bromo-3-(3,4-dichlorophenyl)-1H-benzimidazole-2-thione
CID 65346934
4-bromo-2-(6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
CID 107799527
5-bromo-3-(4-bromo-3-methylphenyl)-1H-benzimidazole-2-thione
CID 65347276
5-bromo-3-[4-(difluoromethoxy)phenyl]-1H-benzimidazole-2-thione
CID 65347424
4-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzene-1,2-dicarbonitrile
CID 107791538
6-bromo-3-(4-bromophenyl)-1H-benzimidazole-2-thione
CID 43660812
3-(4-fluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714223
2-fluoro-5-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
CID 66102329
3-(4-chlorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714192
2-fluoro-5-(2-sulfanylidene-3H-imidazo[4,5-c]pyridin-1-yl)benzonitrile
CID 79296191
6-bromo-3-(4-bromo-3-chlorophenyl)-1H-benzimidazole-2-thione
CID 107613862

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)benzene-1,2-dicarbonitrile (CID 107791541) is 4-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)benzene-1,2-dicarbonitrile is N#Cc1ccc(-n2c(=S)[nH]c3ccc(Br)cc32)cc1C#N.
What is the InChIKey of 4-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)benzene-1,2-dicarbonitrile?
The InChIKey is JTVFVJLARVJNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7BrN4S/c16-11-2-4-13-14(6-11)20(15(21)19-13)12-3-1-9(7-17)10(5-12)8-18/h1-6H,(H,19,21).
What are the key properties of 4-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)benzene-1,2-dicarbonitrile?
4-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)benzene-1,2-dicarbonitrile has a molecular weight of 355.22 g/mol, XLogP of 4.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 107791541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).