6-bromo-3-(4-chlorophenyl)-5-fluoro-1H-benzimidazole-2-thione

C13H7BrClFN2S — CID 66086076

IUPAC6-bromo-3-(4-chlorophenyl)-5-fluoro-1H-benzimidazole-2-thione
SMILESFc1cc2c(cc1Br)[nH]c(=S)n2-c1ccc(Cl)cc1
InChIInChI=1S/C13H7BrClFN2S/c14-9-5-11-12(6-10(9)16)18(13(19)17-11)8-3-1-7(15)2-4-8/h1-6H,(H,17,19)
InChIKeyRGLBEVOTFVTYPP-UHFFFAOYSA-N
MW357.64 g/mol
LogP5.24
Rot. Bonds1

About 6-bromo-3-(4-chlorophenyl)-5-fluoro-1H-benzimidazole-2-thione

6-bromo-3-(4-chlorophenyl)-5-fluoro-1H-benzimidazole-2-thione (PubChem CID 66086076) has the molecular formula C13H7BrClFN2S and a molecular weight of 357.64 g/mol. Its IUPAC name is 6-bromo-3-(4-chlorophenyl)-5-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-3-(4-chlorophenyl)-5-fluoro-1H-benzimidazole-2-thione
PubChem CID66086076
Molecular FormulaC13H7BrClFN2S
Molecular Weight357.64 g/mol
Exact Mass355.92
IUPAC Name6-bromo-3-(4-chlorophenyl)-5-fluoro-1H-benzimidazole-2-thione
SMILESFc1cc2c(cc1Br)[nH]c(=S)n2-c1ccc(Cl)cc1
InChIInChI=1S/C13H7BrClFN2S/c14-9-5-11-12(6-10(9)16)18(13(19)17-11)8-3-1-7(15)2-4-8/h1-6H,(H,17,19)
InChIKeyRGLBEVOTFVTYPP-UHFFFAOYSA-N
XLogP5.24
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.64
LogP ≤ 55.24
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-chlorophenyl)-5-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-3-(4-chlorophenyl)-5-fluoro-1H-benzimidazole-2-thione (CID 66086076) is 6-bromo-3-(4-chlorophenyl)-5-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-3-(4-chlorophenyl)-5-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-3-(4-chlorophenyl)-5-fluoro-1H-benzimidazole-2-thione is Fc1cc2c(cc1Br)[nH]c(=S)n2-c1ccc(Cl)cc1.
What is the InChIKey of 6-bromo-3-(4-chlorophenyl)-5-fluoro-1H-benzimidazole-2-thione?
The InChIKey is RGLBEVOTFVTYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClFN2S/c14-9-5-11-12(6-10(9)16)18(13(19)17-11)8-3-1-7(15)2-4-8/h1-6H,(H,17,19).
What are the key properties of 6-bromo-3-(4-chlorophenyl)-5-fluoro-1H-benzimidazole-2-thione?
6-bromo-3-(4-chlorophenyl)-5-fluoro-1H-benzimidazole-2-thione has a molecular weight of 357.64 g/mol, XLogP of 5.24, 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-chlorophenyl)-5-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 66086076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).