3-[2-(difluoromethylsulfanyl)phenyl]-6-fluoro-1H-benzimidazole-2-thione

C14H9F3N2S2 — CID 43660608

IUPAC3-[2-(difluoromethylsulfanyl)phenyl]-6-fluoro-1H-benzimidazole-2-thione
SMILESFc1ccc2c(c1)[nH]c(=S)n2-c1ccccc1SC(F)F
InChIInChI=1S/C14H9F3N2S2/c15-8-5-6-10-9(7-8)18-14(20)19(10)11-3-1-2-4-12(11)21-13(16)17/h1-7,13H,(H,18,20)
InChIKeyJJFJTSBJJRHHPH-UHFFFAOYSA-N
MW326.37 g/mol
LogP5.14
Rot. Bonds3

About 3-[2-(difluoromethylsulfanyl)phenyl]-6-fluoro-1H-benzimidazole-2-thione

3-[2-(difluoromethylsulfanyl)phenyl]-6-fluoro-1H-benzimidazole-2-thione (PubChem CID 43660608) has the molecular formula C14H9F3N2S2 and a molecular weight of 326.37 g/mol. Its IUPAC name is 3-[2-(difluoromethylsulfanyl)phenyl]-6-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[2-(difluoromethylsulfanyl)phenyl]-6-fluoro-1H-benzimidazole-2-thione
PubChem CID43660608
Molecular FormulaC14H9F3N2S2
Molecular Weight326.37 g/mol
Exact Mass326.02
IUPAC Name3-[2-(difluoromethylsulfanyl)phenyl]-6-fluoro-1H-benzimidazole-2-thione
SMILESFc1ccc2c(c1)[nH]c(=S)n2-c1ccccc1SC(F)F
InChIInChI=1S/C14H9F3N2S2/c15-8-5-6-10-9(7-8)18-14(20)19(10)11-3-1-2-4-12(11)21-13(16)17/h1-7,13H,(H,18,20)
InChIKeyJJFJTSBJJRHHPH-UHFFFAOYSA-N
XLogP5.14
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.37
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-[2-(difluoromethylsulfanyl)phenyl]-1H-benzimidazole-2-thione
CID 43659426
6-fluoro-3-(3-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 55221176
3-[2-(difluoromethylsulfanyl)phenyl]-4-methyl-1H-imidazole-2-thione
CID 81339010
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-(4-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 43660811
6-fluoro-3-(3-methylphenyl)-1H-benzimidazole-2-thione
CID 43660815
3-(4-tert-butylphenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 43660359
3-(2-bromo-6-chloro-4-fluorophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 107613814
6-chloro-3-(4-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 43659444
6-bromo-3-(4-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 43660688
3-(4-fluoro-2-methoxyphenyl)-6-methyl-1H-benzimidazole-2-thione
CID 63547109

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethylsulfanyl)phenyl]-6-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-[2-(difluoromethylsulfanyl)phenyl]-6-fluoro-1H-benzimidazole-2-thione (CID 43660608) is 3-[2-(difluoromethylsulfanyl)phenyl]-6-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[2-(difluoromethylsulfanyl)phenyl]-6-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[2-(difluoromethylsulfanyl)phenyl]-6-fluoro-1H-benzimidazole-2-thione is Fc1ccc2c(c1)[nH]c(=S)n2-c1ccccc1SC(F)F.
What is the InChIKey of 3-[2-(difluoromethylsulfanyl)phenyl]-6-fluoro-1H-benzimidazole-2-thione?
The InChIKey is JJFJTSBJJRHHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2S2/c15-8-5-6-10-9(7-8)18-14(20)19(10)11-3-1-2-4-12(11)21-13(16)17/h1-7,13H,(H,18,20).
What are the key properties of 3-[2-(difluoromethylsulfanyl)phenyl]-6-fluoro-1H-benzimidazole-2-thione?
3-[2-(difluoromethylsulfanyl)phenyl]-6-fluoro-1H-benzimidazole-2-thione has a molecular weight of 326.37 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethylsulfanyl)phenyl]-6-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 43660608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).