3-(2-bromo-3-chlorophenyl)-4-chloro-1H-benzimidazole-2-thione

C13H7BrCl2N2S — CID 103480576

IUPAC3-(2-bromo-3-chlorophenyl)-4-chloro-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cccc(Cl)c2n1-c1cccc(Cl)c1Br
InChIInChI=1S/C13H7BrCl2N2S/c14-11-7(15)3-2-6-10(11)18-12-8(16)4-1-5-9(12)17-13(18)19/h1-6H,(H,17,19)
InChIKeyNDUDJBPJSNUJRQ-UHFFFAOYSA-N
MW374.09 g/mol
LogP5.76
Rot. Bonds1

About 3-(2-bromo-3-chlorophenyl)-4-chloro-1H-benzimidazole-2-thione

3-(2-bromo-3-chlorophenyl)-4-chloro-1H-benzimidazole-2-thione (PubChem CID 103480576) has the molecular formula C13H7BrCl2N2S and a molecular weight of 374.09 g/mol. Its IUPAC name is 3-(2-bromo-3-chlorophenyl)-4-chloro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2-bromo-3-chlorophenyl)-4-chloro-1H-benzimidazole-2-thione
PubChem CID103480576
Molecular FormulaC13H7BrCl2N2S
Molecular Weight374.09 g/mol
Exact Mass371.89
IUPAC Name3-(2-bromo-3-chlorophenyl)-4-chloro-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cccc(Cl)c2n1-c1cccc(Cl)c1Br
InChIInChI=1S/C13H7BrCl2N2S/c14-11-7(15)3-2-6-10(11)18-12-8(16)4-1-5-9(12)17-13(18)19/h1-6H,(H,17,19)
InChIKeyNDUDJBPJSNUJRQ-UHFFFAOYSA-N
XLogP5.76
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.09
LogP ≤ 55.76
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

3-(4-bromo-2-fluorophenyl)-4-chloro-1H-benzimidazole-2-thione
CID 43660527
4-chloro-3-(3-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 63545848
4-chloro-3-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-2-thione
CID 43660421
4-chloro-3-(4-chloro-2-iodophenyl)-1H-benzimidazole-2-thione
CID 107636879
5-bromo-3-(2-bromo-3-chlorophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 103480565
4-chloro-3-[2-(difluoromethoxy)phenyl]-1H-benzimidazole-2-thione
CID 43660906
8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-15-thione
CID 165356082
3-(4-bromo-2,3-dichlorophenyl)-4-methyl-1H-benzimidazole-2-thione
CID 107791511
4-chloro-3-(1,5-dimethylpyrazol-3-yl)-1H-benzimidazole-2-thione
CID 114253725
3-(5-bromo-2-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551722
3-(2-chloro-4-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551678
4-chloro-3-cyclooctyl-1H-benzimidazole-2-thione
CID 43659865

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-3-chlorophenyl)-4-chloro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2-bromo-3-chlorophenyl)-4-chloro-1H-benzimidazole-2-thione (CID 103480576) is 3-(2-bromo-3-chlorophenyl)-4-chloro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2-bromo-3-chlorophenyl)-4-chloro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2-bromo-3-chlorophenyl)-4-chloro-1H-benzimidazole-2-thione is S=c1[nH]c2cccc(Cl)c2n1-c1cccc(Cl)c1Br.
What is the InChIKey of 3-(2-bromo-3-chlorophenyl)-4-chloro-1H-benzimidazole-2-thione?
The InChIKey is NDUDJBPJSNUJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrCl2N2S/c14-11-7(15)3-2-6-10(11)18-12-8(16)4-1-5-9(12)17-13(18)19/h1-6H,(H,17,19).
What are the key properties of 3-(2-bromo-3-chlorophenyl)-4-chloro-1H-benzimidazole-2-thione?
3-(2-bromo-3-chlorophenyl)-4-chloro-1H-benzimidazole-2-thione has a molecular weight of 374.09 g/mol, XLogP of 5.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-3-chlorophenyl)-4-chloro-1H-benzimidazole-2-thione is sourced from PubChem (CID 103480576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).