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

C13H7Br2ClN2S — CID 107613862

IUPAC6-bromo-3-(4-bromo-3-chlorophenyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(Br)ccc2n1-c1ccc(Br)c(Cl)c1
InChIInChI=1S/C13H7Br2ClN2S/c14-7-1-4-12-11(5-7)17-13(19)18(12)8-2-3-9(15)10(16)6-8/h1-6H,(H,17,19)
InChIKeyUOMRGGOHFXDLGA-UHFFFAOYSA-N
MW418.54 g/mol
LogP5.87
Rot. Bonds1

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

6-bromo-3-(4-bromo-3-chlorophenyl)-1H-benzimidazole-2-thione (PubChem CID 107613862) has the molecular formula C13H7Br2ClN2S and a molecular weight of 418.54 g/mol. Its IUPAC name is 6-bromo-3-(4-bromo-3-chlorophenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-3-(4-bromo-3-chlorophenyl)-1H-benzimidazole-2-thione
PubChem CID107613862
Molecular FormulaC13H7Br2ClN2S
Molecular Weight418.54 g/mol
Exact Mass415.84
IUPAC Name6-bromo-3-(4-bromo-3-chlorophenyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(Br)ccc2n1-c1ccc(Br)c(Cl)c1
InChIInChI=1S/C13H7Br2ClN2S/c14-7-1-4-12-11(5-7)17-13(19)18(12)8-2-3-9(15)10(16)6-8/h1-6H,(H,17,19)
InChIKeyUOMRGGOHFXDLGA-UHFFFAOYSA-N
XLogP5.87
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(4-bromo-3-chlorophenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-3-(4-bromo-3-chlorophenyl)-1H-benzimidazole-2-thione (CID 107613862) is 6-bromo-3-(4-bromo-3-chlorophenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-3-(4-bromo-3-chlorophenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-3-(4-bromo-3-chlorophenyl)-1H-benzimidazole-2-thione is S=c1[nH]c2cc(Br)ccc2n1-c1ccc(Br)c(Cl)c1.
What is the InChIKey of 6-bromo-3-(4-bromo-3-chlorophenyl)-1H-benzimidazole-2-thione?
The InChIKey is UOMRGGOHFXDLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br2ClN2S/c14-7-1-4-12-11(5-7)17-13(19)18(12)8-2-3-9(15)10(16)6-8/h1-6H,(H,17,19).
What are the key properties of 6-bromo-3-(4-bromo-3-chlorophenyl)-1H-benzimidazole-2-thione?
6-bromo-3-(4-bromo-3-chlorophenyl)-1H-benzimidazole-2-thione has a molecular weight of 418.54 g/mol, XLogP of 5.87, 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-bromo-3-chlorophenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 107613862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).