3-(5-bromo-2-chlorophenyl)-1H-benzimidazole-2-thione

C13H8BrClN2S — CID 63547481

IUPAC3-(5-bromo-2-chlorophenyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccccc2n1-c1cc(Br)ccc1Cl
InChIInChI=1S/C13H8BrClN2S/c14-8-5-6-9(15)12(7-8)17-11-4-2-1-3-10(11)16-13(17)18/h1-7H,(H,16,18)
InChIKeyKUDHBZNTDAQFQS-UHFFFAOYSA-N
MW339.65 g/mol
LogP5.10
Rot. Bonds1

About 3-(5-bromo-2-chlorophenyl)-1H-benzimidazole-2-thione

3-(5-bromo-2-chlorophenyl)-1H-benzimidazole-2-thione (PubChem CID 63547481) has the molecular formula C13H8BrClN2S and a molecular weight of 339.65 g/mol. Its IUPAC name is 3-(5-bromo-2-chlorophenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(5-bromo-2-chlorophenyl)-1H-benzimidazole-2-thione
PubChem CID63547481
Molecular FormulaC13H8BrClN2S
Molecular Weight339.65 g/mol
Exact Mass337.93
IUPAC Name3-(5-bromo-2-chlorophenyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccccc2n1-c1cc(Br)ccc1Cl
InChIInChI=1S/C13H8BrClN2S/c14-8-5-6-9(15)12(7-8)17-11-4-2-1-3-10(11)16-13(17)18/h1-7H,(H,16,18)
InChIKeyKUDHBZNTDAQFQS-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'}

Analyze 3-(5-bromo-2-chlorophenyl)-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

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-chlorophenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 3-(5-bromo-2-chlorophenyl)-1H-benzimidazole-2-thione (CID 63547481) is 3-(5-bromo-2-chlorophenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(5-bromo-2-chlorophenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(5-bromo-2-chlorophenyl)-1H-benzimidazole-2-thione is S=c1[nH]c2ccccc2n1-c1cc(Br)ccc1Cl.
What is the InChIKey of 3-(5-bromo-2-chlorophenyl)-1H-benzimidazole-2-thione?
The InChIKey is KUDHBZNTDAQFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClN2S/c14-8-5-6-9(15)12(7-8)17-11-4-2-1-3-10(11)16-13(17)18/h1-7H,(H,16,18).
What are the key properties of 3-(5-bromo-2-chlorophenyl)-1H-benzimidazole-2-thione?
3-(5-bromo-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 3-(5-bromo-2-chlorophenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 63547481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).