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

C15H10BrN3S — CID 63544951

IUPAC3-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1-n1c(=S)[nH]c2cc(Br)ccc21
InChIInChI=1S/C15H10BrN3S/c1-9-2-3-10(8-17)6-14(9)19-13-5-4-11(16)7-12(13)18-15(19)20/h2-7H,1H3,(H,18,20)
InChIKeyYTISSHIZXLSTTI-UHFFFAOYSA-N
MW344.24 g/mol
LogP4.63
Rot. Bonds1

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

3-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-4-methylbenzonitrile (PubChem CID 63544951) has the molecular formula C15H10BrN3S and a molecular weight of 344.24 g/mol. Its IUPAC name is 3-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-4-methylbenzonitrile.

Molecular Properties

Compound Name3-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-4-methylbenzonitrile
PubChem CID63544951
Molecular FormulaC15H10BrN3S
Molecular Weight344.24 g/mol
Exact Mass342.98
IUPAC Name3-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1-n1c(=S)[nH]c2cc(Br)ccc21
InChIInChI=1S/C15H10BrN3S/c1-9-2-3-10(8-17)6-14(9)19-13-5-4-11(16)7-12(13)18-15(19)20/h2-7H,1H3,(H,18,20)
InChIKeyYTISSHIZXLSTTI-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

4-methyl-3-(2-sulfanylidene-3H-imidazo[4,5-c]pyridin-1-yl)benzonitrile
CID 79295565
3-bromo-4-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
CID 107791580
3-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-4-methylbenzonitrile
CID 66077885
3-(5-bromo-2-methylphenyl)-1H-benzimidazole-2-thione
CID 43806265
6-bromo-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione
CID 104727500
6-bromo-3-(4-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 43660688
6-bromo-3-(3-bromo-2-methylphenyl)-1H-benzimidazole-2-thione
CID 107636770
6-bromo-3-(4-bromophenyl)-1H-benzimidazole-2-thione
CID 43660812
3-(5-bromo-2-chlorophenyl)-6-methyl-1H-benzimidazole-2-thione
CID 63547662
6-bromo-3-[3-(dimethylamino)-4-methylphenyl]-1H-benzimidazole-2-thione
CID 115378629
6-bromo-3-(2-methoxy-5-methylphenyl)-1H-benzimidazole-2-thione
CID 43660467
6-bromo-3-(2-chlorophenyl)-1H-benzimidazole-2-thione
CID 43660780

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-4-methylbenzonitrile?
The IUPAC name of 3-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-4-methylbenzonitrile (CID 63544951) is 3-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-4-methylbenzonitrile.
What is the SMILES notation for 3-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-4-methylbenzonitrile?
The canonical SMILES for 3-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-4-methylbenzonitrile is Cc1ccc(C#N)cc1-n1c(=S)[nH]c2cc(Br)ccc21.
What is the InChIKey of 3-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-4-methylbenzonitrile?
The InChIKey is YTISSHIZXLSTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN3S/c1-9-2-3-10(8-17)6-14(9)19-13-5-4-11(16)7-12(13)18-15(19)20/h2-7H,1H3,(H,18,20).
What are the key properties of 3-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-4-methylbenzonitrile?
3-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-4-methylbenzonitrile 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-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-4-methylbenzonitrile is sourced from PubChem (CID 63544951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).