6-bromo-3-(4-bromophenyl)-1H-benzimidazole-2-thione

C13H8Br2N2S — CID 43660812

IUPAC6-bromo-3-(4-bromophenyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(Br)ccc2n1-c1ccc(Br)cc1
InChIInChI=1S/C13H8Br2N2S/c14-8-1-4-10(5-2-8)17-12-6-3-9(15)7-11(12)16-13(17)18/h1-7H,(H,16,18)
InChIKeyKBPAYFGYYIIHTN-UHFFFAOYSA-N
MW384.10 g/mol
LogP5.21
Rot. Bonds1

About 6-bromo-3-(4-bromophenyl)-1H-benzimidazole-2-thione

6-bromo-3-(4-bromophenyl)-1H-benzimidazole-2-thione (PubChem CID 43660812) has the molecular formula C13H8Br2N2S and a molecular weight of 384.10 g/mol. Its IUPAC name is 6-bromo-3-(4-bromophenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-3-(4-bromophenyl)-1H-benzimidazole-2-thione
PubChem CID43660812
Molecular FormulaC13H8Br2N2S
Molecular Weight384.10 g/mol
Exact Mass381.88
IUPAC Name6-bromo-3-(4-bromophenyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(Br)ccc2n1-c1ccc(Br)cc1
InChIInChI=1S/C13H8Br2N2S/c14-8-1-4-10(5-2-8)17-12-6-3-9(15)7-11(12)16-13(17)18/h1-7H,(H,16,18)
InChIKeyKBPAYFGYYIIHTN-UHFFFAOYSA-N
XLogP5.21
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.10
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-bromo-3-(4-bromophenyl)-1H-benzimidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 43660811
6-bromo-3-(4-bromo-3-fluorophenyl)-1H-benzimidazole-2-thione
CID 65436979
6-bromo-3-(4-bromo-3-chlorophenyl)-1H-benzimidazole-2-thione
CID 107613862
6-bromo-3-[3-(dimethylamino)-4-methylphenyl]-1H-benzimidazole-2-thione
CID 115378629
3-(1,3-benzothiazol-6-yl)-6-bromo-1H-benzimidazole-2-thione
CID 107805939
6-bromo-3-[3-(dimethylamino)phenyl]-1H-benzimidazole-2-thione
CID 115378595
6-bromo-3-(2,6-difluorophenyl)-1H-benzimidazole-2-thione
CID 43660637
6-chloro-3-(4-chlorophenyl)-1H-benzimidazole-2-thione
CID 43659314
6-bromo-3-(2-chlorophenyl)-1H-benzimidazole-2-thione
CID 43660780
6-bromo-3-(2,4-dibromo-5-methoxyphenyl)-1H-benzimidazole-2-thione
CID 103415519
6-bromo-3-(3-bromo-2-methylphenyl)-1H-benzimidazole-2-thione
CID 107636770
6-bromo-3-(2-bromo-6-fluorophenyl)-1H-benzimidazole-2-thione
CID 107601282

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(4-bromophenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-3-(4-bromophenyl)-1H-benzimidazole-2-thione (CID 43660812) is 6-bromo-3-(4-bromophenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-3-(4-bromophenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-3-(4-bromophenyl)-1H-benzimidazole-2-thione is S=c1[nH]c2cc(Br)ccc2n1-c1ccc(Br)cc1.
What is the InChIKey of 6-bromo-3-(4-bromophenyl)-1H-benzimidazole-2-thione?
The InChIKey is KBPAYFGYYIIHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2N2S/c14-8-1-4-10(5-2-8)17-12-6-3-9(15)7-11(12)16-13(17)18/h1-7H,(H,16,18).
What are the key properties of 6-bromo-3-(4-bromophenyl)-1H-benzimidazole-2-thione?
6-bromo-3-(4-bromophenyl)-1H-benzimidazole-2-thione has a molecular weight of 384.10 g/mol, XLogP of 5.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(4-bromophenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 43660812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).