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

C14H9ClF2N2S2 — CID 43659426

IUPAC6-chloro-3-[2-(difluoromethylsulfanyl)phenyl]-1H-benzimidazole-2-thione
SMILESFC(F)Sc1ccccc1-n1c(=S)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C14H9ClF2N2S2/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)
InChIKeyVBKYQRHBTYAZDO-UHFFFAOYSA-N
MW342.82 g/mol
LogP5.66
Rot. Bonds3

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

6-chloro-3-[2-(difluoromethylsulfanyl)phenyl]-1H-benzimidazole-2-thione (PubChem CID 43659426) has the molecular formula C14H9ClF2N2S2 and a molecular weight of 342.82 g/mol. Its IUPAC name is 6-chloro-3-[2-(difluoromethylsulfanyl)phenyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-3-[2-(difluoromethylsulfanyl)phenyl]-1H-benzimidazole-2-thione
PubChem CID43659426
Molecular FormulaC14H9ClF2N2S2
Molecular Weight342.82 g/mol
Exact Mass341.99
IUPAC Name6-chloro-3-[2-(difluoromethylsulfanyl)phenyl]-1H-benzimidazole-2-thione
SMILESFC(F)Sc1ccccc1-n1c(=S)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C14H9ClF2N2S2/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)
InChIKeyVBKYQRHBTYAZDO-UHFFFAOYSA-N
XLogP5.66
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.82
LogP ≤ 55.66
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

3-[2-(difluoromethylsulfanyl)phenyl]-6-fluoro-1H-benzimidazole-2-thione
CID 43660608
6-chloro-3-(2-propan-2-ylphenyl)-1H-benzimidazole-2-thione
CID 43659372
6-chloro-3-(2-ethylphenyl)-1H-benzimidazole-2-thione
CID 43659442
6-chloro-3-(4-chlorophenyl)-1H-benzimidazole-2-thione
CID 43659314
6-chloro-3-(2-fluoro-4-methylphenyl)-1H-benzimidazole-2-thione
CID 43659486
5-chloro-1-[2-(difluoromethylsulfanyl)phenyl]benzimidazol-2-amine
CID 43659409
6-chloro-3-(4-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 43659444
3-[2-(difluoromethylsulfanyl)phenyl]-4-methyl-1H-imidazole-2-thione
CID 81339010
3-(5-chloro-2-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione
CID 43661017
3-(2,5-dichlorophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 43660323
6-bromo-3-(2-chlorophenyl)-1H-benzimidazole-2-thione
CID 43660780
3-(2-bromo-6-fluorophenyl)-6-chloro-1H-benzimidazole-2-thione
CID 107601291

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[2-(difluoromethylsulfanyl)phenyl]-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-3-[2-(difluoromethylsulfanyl)phenyl]-1H-benzimidazole-2-thione (CID 43659426) is 6-chloro-3-[2-(difluoromethylsulfanyl)phenyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-3-[2-(difluoromethylsulfanyl)phenyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-3-[2-(difluoromethylsulfanyl)phenyl]-1H-benzimidazole-2-thione is FC(F)Sc1ccccc1-n1c(=S)[nH]c2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-3-[2-(difluoromethylsulfanyl)phenyl]-1H-benzimidazole-2-thione?
The InChIKey is VBKYQRHBTYAZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF2N2S2/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 6-chloro-3-[2-(difluoromethylsulfanyl)phenyl]-1H-benzimidazole-2-thione?
6-chloro-3-[2-(difluoromethylsulfanyl)phenyl]-1H-benzimidazole-2-thione has a molecular weight of 342.82 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[2-(difluoromethylsulfanyl)phenyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 43659426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).