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

C13H8BrFN2S — CID 43660811

IUPAC3-(4-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione
SMILESFc1ccc2c(c1)[nH]c(=S)n2-c1ccc(Br)cc1
InChIInChI=1S/C13H8BrFN2S/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)
InChIKeyRCAHQKYWHZJZCW-UHFFFAOYSA-N
MW323.19 g/mol
LogP4.59
Rot. Bonds1

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

3-(4-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione (PubChem CID 43660811) has the molecular formula C13H8BrFN2S and a molecular weight of 323.19 g/mol. Its IUPAC name is 3-(4-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(4-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione
PubChem CID43660811
Molecular FormulaC13H8BrFN2S
Molecular Weight323.19 g/mol
Exact Mass321.96
IUPAC Name3-(4-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione
SMILESFc1ccc2c(c1)[nH]c(=S)n2-c1ccc(Br)cc1
InChIInChI=1S/C13H8BrFN2S/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)
InChIKeyRCAHQKYWHZJZCW-UHFFFAOYSA-N
XLogP4.59
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 54.59
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

6-bromo-3-(4-bromophenyl)-1H-benzimidazole-2-thione
CID 43660812
3-(4-tert-butylphenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 43660359
6-bromo-3-(4-bromo-3-fluorophenyl)-1H-benzimidazole-2-thione
CID 65436979
3-(3,4-dimethoxyphenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 43660460
6-bromo-3-(4-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 43660688
6-fluoro-3-(3-methylphenyl)-1H-benzimidazole-2-thione
CID 43660815
3-(4-bromo-2,5-difluorophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 107613775
3-(2-bromo-6-chloro-4-fluorophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 107613814
6-bromo-3-(4-bromo-3-chlorophenyl)-1H-benzimidazole-2-thione
CID 107613862
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-(4-chlorophenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66086076

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(4-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione (CID 43660811) is 3-(4-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(4-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(4-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione is Fc1ccc2c(c1)[nH]c(=S)n2-c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione?
The InChIKey is RCAHQKYWHZJZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFN2S/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 3-(4-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione?
3-(4-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione has a molecular weight of 323.19 g/mol, XLogP of 4.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 43660811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).