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

C13H6BrF3N2S — CID 107613775

IUPAC3-(4-bromo-2,5-difluorophenyl)-6-fluoro-1H-benzimidazole-2-thione
SMILESFc1ccc2c(c1)[nH]c(=S)n2-c1cc(F)c(Br)cc1F
InChIInChI=1S/C13H6BrF3N2S/c14-7-4-9(17)12(5-8(7)16)19-11-2-1-6(15)3-10(11)18-13(19)20/h1-5H,(H,18,20)
InChIKeyNPRQZFXXBTVYMP-UHFFFAOYSA-N
MW359.17 g/mol
LogP4.87
Rot. Bonds1

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

3-(4-bromo-2,5-difluorophenyl)-6-fluoro-1H-benzimidazole-2-thione (PubChem CID 107613775) has the molecular formula C13H6BrF3N2S and a molecular weight of 359.17 g/mol. Its IUPAC name is 3-(4-bromo-2,5-difluorophenyl)-6-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(4-bromo-2,5-difluorophenyl)-6-fluoro-1H-benzimidazole-2-thione
PubChem CID107613775
Molecular FormulaC13H6BrF3N2S
Molecular Weight359.17 g/mol
Exact Mass357.94
IUPAC Name3-(4-bromo-2,5-difluorophenyl)-6-fluoro-1H-benzimidazole-2-thione
SMILESFc1ccc2c(c1)[nH]c(=S)n2-c1cc(F)c(Br)cc1F
InChIInChI=1S/C13H6BrF3N2S/c14-7-4-9(17)12(5-8(7)16)19-11-2-1-6(15)3-10(11)18-13(19)20/h1-5H,(H,18,20)
InChIKeyNPRQZFXXBTVYMP-UHFFFAOYSA-N
XLogP4.87
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromo-2,5-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 107613783
5-bromo-6-fluoro-3-(4-fluoro-2-iodophenyl)-1H-benzimidazole-2-thione
CID 116737804
6-bromo-3-(2-chloro-5-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 107529212
5-bromo-6-fluoro-3-(5-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 116737477
6-bromo-3-(2,5-difluoro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 103586540
6-bromo-3-(4-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 43660688
3-(4-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 43660811
3-(2,5-dichlorophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 43660323
5-bromo-6-fluoro-3-(2-fluorophenyl)-1H-benzimidazole-2-thione
CID 116737461
6-iodo-3-(2,4,5-trifluorophenyl)-1H-benzimidazole-2-thione
CID 66080924
6-fluoro-3-(3-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 55221176
5-bromo-3-(2-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737482

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,5-difluorophenyl)-6-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(4-bromo-2,5-difluorophenyl)-6-fluoro-1H-benzimidazole-2-thione (CID 107613775) is 3-(4-bromo-2,5-difluorophenyl)-6-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(4-bromo-2,5-difluorophenyl)-6-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(4-bromo-2,5-difluorophenyl)-6-fluoro-1H-benzimidazole-2-thione is Fc1ccc2c(c1)[nH]c(=S)n2-c1cc(F)c(Br)cc1F.
What is the InChIKey of 3-(4-bromo-2,5-difluorophenyl)-6-fluoro-1H-benzimidazole-2-thione?
The InChIKey is NPRQZFXXBTVYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrF3N2S/c14-7-4-9(17)12(5-8(7)16)19-11-2-1-6(15)3-10(11)18-13(19)20/h1-5H,(H,18,20).
What are the key properties of 3-(4-bromo-2,5-difluorophenyl)-6-fluoro-1H-benzimidazole-2-thione?
3-(4-bromo-2,5-difluorophenyl)-6-fluoro-1H-benzimidazole-2-thione has a molecular weight of 359.17 g/mol, XLogP of 4.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,5-difluorophenyl)-6-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 107613775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).