6-bromo-3-(2-chlorophenyl)-1H-benzimidazole-2-thione

C13H8BrClN2S — CID 43660780

IUPAC6-bromo-3-(2-chlorophenyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(Br)ccc2n1-c1ccccc1Cl
InChIInChI=1S/C13H8BrClN2S/c14-8-5-6-12-10(7-8)16-13(18)17(12)11-4-2-1-3-9(11)15/h1-7H,(H,16,18)
InChIKeyGAKFIMNWJDYTFI-UHFFFAOYSA-N
MW339.65 g/mol
LogP5.10
Rot. Bonds1

About 6-bromo-3-(2-chlorophenyl)-1H-benzimidazole-2-thione

6-bromo-3-(2-chlorophenyl)-1H-benzimidazole-2-thione (PubChem CID 43660780) has the molecular formula C13H8BrClN2S and a molecular weight of 339.65 g/mol. Its IUPAC name is 6-bromo-3-(2-chlorophenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-3-(2-chlorophenyl)-1H-benzimidazole-2-thione
PubChem CID43660780
Molecular FormulaC13H8BrClN2S
Molecular Weight339.65 g/mol
Exact Mass337.93
IUPAC Name6-bromo-3-(2-chlorophenyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(Br)ccc2n1-c1ccccc1Cl
InChIInChI=1S/C13H8BrClN2S/c14-8-5-6-12-10(7-8)16-13(18)17(12)11-4-2-1-3-9(11)15/h1-7H,(H,16,18)
InChIKeyGAKFIMNWJDYTFI-UHFFFAOYSA-N
XLogP5.10
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.65
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

7-bromo-3-(2-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 177325807
3-(5-bromo-2-chlorophenyl)-1H-benzimidazole-2-thione
CID 63547481
3-(5-bromo-2-chlorophenyl)-6-methyl-1H-benzimidazole-2-thione
CID 63547662
6-bromo-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione
CID 104727500
6-bromo-3-[2-(dimethylamino)phenyl]-1H-benzimidazole-2-thione
CID 106760210
6-bromo-3-(3-bromo-2-methylphenyl)-1H-benzimidazole-2-thione
CID 107636770
6-bromo-3-(2-propylphenyl)-1H-benzimidazole-2-thione
CID 63547463
6-bromo-3-(4-bromo-3-chlorophenyl)-1H-benzimidazole-2-thione
CID 107613862
6-bromo-3-(4-bromophenyl)-1H-benzimidazole-2-thione
CID 43660812
6-bromo-3-(2,6-difluorophenyl)-1H-benzimidazole-2-thione
CID 43660637
3-(5-bromo-2-methylphenyl)-1H-benzimidazole-2-thione
CID 43806265
6-bromo-3-(4-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 43660688

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(2-chlorophenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-3-(2-chlorophenyl)-1H-benzimidazole-2-thione (CID 43660780) is 6-bromo-3-(2-chlorophenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-3-(2-chlorophenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-3-(2-chlorophenyl)-1H-benzimidazole-2-thione is S=c1[nH]c2cc(Br)ccc2n1-c1ccccc1Cl.
What is the InChIKey of 6-bromo-3-(2-chlorophenyl)-1H-benzimidazole-2-thione?
The InChIKey is GAKFIMNWJDYTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClN2S/c14-8-5-6-12-10(7-8)16-13(18)17(12)11-4-2-1-3-9(11)15/h1-7H,(H,16,18).
What are the key properties of 6-bromo-3-(2-chlorophenyl)-1H-benzimidazole-2-thione?
6-bromo-3-(2-chlorophenyl)-1H-benzimidazole-2-thione has a molecular weight of 339.65 g/mol, XLogP of 5.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(2-chlorophenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 43660780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).