3-(2-bromo-6-chloro-4-fluorophenyl)-6-fluoro-1H-benzimidazole-2-thione

C13H6BrClF2N2S — CID 107613814

IUPAC3-(2-bromo-6-chloro-4-fluorophenyl)-6-fluoro-1H-benzimidazole-2-thione
SMILESFc1cc(Cl)c(-n2c(=S)[nH]c3cc(F)ccc32)c(Br)c1
InChIInChI=1S/C13H6BrClF2N2S/c14-8-3-7(17)4-9(15)12(8)19-11-2-1-6(16)5-10(11)18-13(19)20/h1-5H,(H,18,20)
InChIKeyBFQNKXYHRPWPNB-UHFFFAOYSA-N
MW375.63 g/mol
LogP5.38
Rot. Bonds1

About 3-(2-bromo-6-chloro-4-fluorophenyl)-6-fluoro-1H-benzimidazole-2-thione

3-(2-bromo-6-chloro-4-fluorophenyl)-6-fluoro-1H-benzimidazole-2-thione (PubChem CID 107613814) has the molecular formula C13H6BrClF2N2S and a molecular weight of 375.63 g/mol. Its IUPAC name is 3-(2-bromo-6-chloro-4-fluorophenyl)-6-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2-bromo-6-chloro-4-fluorophenyl)-6-fluoro-1H-benzimidazole-2-thione
PubChem CID107613814
Molecular FormulaC13H6BrClF2N2S
Molecular Weight375.63 g/mol
Exact Mass373.91
IUPAC Name3-(2-bromo-6-chloro-4-fluorophenyl)-6-fluoro-1H-benzimidazole-2-thione
SMILESFc1cc(Cl)c(-n2c(=S)[nH]c3cc(F)ccc32)c(Br)c1
InChIInChI=1S/C13H6BrClF2N2S/c14-8-3-7(17)4-9(15)12(8)19-11-2-1-6(16)5-10(11)18-13(19)20/h1-5H,(H,18,20)
InChIKeyBFQNKXYHRPWPNB-UHFFFAOYSA-N
XLogP5.38
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.63
LogP ≤ 55.38
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-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 43660811
3-(2,5-dichlorophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 43660323
3-(4-bromo-2,5-difluorophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 107613775
3-(2-chloro-4,6-difluorophenyl)-1H-benzimidazole-2-thione
CID 83087303
5,6-dichloro-3-(2-chloro-4,6-difluorophenyl)-1H-benzimidazole-2-thione
CID 83074467
3-(2-bromo-6-fluorophenyl)-6-chloro-1H-benzimidazole-2-thione
CID 107601291
6-bromo-3-(2-chloro-5-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 107529212
6-bromo-3-(2,6-difluorophenyl)-1H-benzimidazole-2-thione
CID 43660637
6-bromo-3-(2-bromo-6-fluorophenyl)-1H-benzimidazole-2-thione
CID 107601282
3-(4-tert-butylphenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 43660359
6-bromo-3-(4-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 43660688
6-chloro-3-(4-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 43659444

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-6-chloro-4-fluorophenyl)-6-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2-bromo-6-chloro-4-fluorophenyl)-6-fluoro-1H-benzimidazole-2-thione (CID 107613814) is 3-(2-bromo-6-chloro-4-fluorophenyl)-6-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2-bromo-6-chloro-4-fluorophenyl)-6-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2-bromo-6-chloro-4-fluorophenyl)-6-fluoro-1H-benzimidazole-2-thione is Fc1cc(Cl)c(-n2c(=S)[nH]c3cc(F)ccc32)c(Br)c1.
What is the InChIKey of 3-(2-bromo-6-chloro-4-fluorophenyl)-6-fluoro-1H-benzimidazole-2-thione?
The InChIKey is BFQNKXYHRPWPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrClF2N2S/c14-8-3-7(17)4-9(15)12(8)19-11-2-1-6(16)5-10(11)18-13(19)20/h1-5H,(H,18,20).
What are the key properties of 3-(2-bromo-6-chloro-4-fluorophenyl)-6-fluoro-1H-benzimidazole-2-thione?
3-(2-bromo-6-chloro-4-fluorophenyl)-6-fluoro-1H-benzimidazole-2-thione has a molecular weight of 375.63 g/mol, XLogP of 5.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-6-chloro-4-fluorophenyl)-6-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 107613814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).