4-chloro-3-[2-(difluoromethoxy)phenyl]-1H-benzimidazole-2-thione

C14H9ClF2N2OS — CID 43660906

IUPAC4-chloro-3-[2-(difluoromethoxy)phenyl]-1H-benzimidazole-2-thione
SMILESFC(F)Oc1ccccc1-n1c(=S)[nH]c2cccc(Cl)c21
InChIInChI=1S/C14H9ClF2N2OS/c15-8-4-3-5-9-12(8)19(14(21)18-9)10-6-1-2-7-11(10)20-13(16)17/h1-7,13H,(H,18,21)
InChIKeyHWOKRRLKVBGNNA-UHFFFAOYSA-N
MW326.76 g/mol
LogP4.94
Rot. Bonds3

About 4-chloro-3-[2-(difluoromethoxy)phenyl]-1H-benzimidazole-2-thione

4-chloro-3-[2-(difluoromethoxy)phenyl]-1H-benzimidazole-2-thione (PubChem CID 43660906) has the molecular formula C14H9ClF2N2OS and a molecular weight of 326.76 g/mol. Its IUPAC name is 4-chloro-3-[2-(difluoromethoxy)phenyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4-chloro-3-[2-(difluoromethoxy)phenyl]-1H-benzimidazole-2-thione
PubChem CID43660906
Molecular FormulaC14H9ClF2N2OS
Molecular Weight326.76 g/mol
Exact Mass326.01
IUPAC Name4-chloro-3-[2-(difluoromethoxy)phenyl]-1H-benzimidazole-2-thione
SMILESFC(F)Oc1ccccc1-n1c(=S)[nH]c2cccc(Cl)c21
InChIInChI=1S/C14H9ClF2N2OS/c15-8-4-3-5-9-12(8)19(14(21)18-9)10-6-1-2-7-11(10)20-13(16)17/h1-7,13H,(H,18,21)
InChIKeyHWOKRRLKVBGNNA-UHFFFAOYSA-N
XLogP4.94
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 54.94
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

4-chloro-3-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-2-thione
CID 43660421
3-(2-bromo-3-chlorophenyl)-4-chloro-1H-benzimidazole-2-thione
CID 103480576
4-chloro-3-(3-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 63545848
4-chloro-3-(4-chloro-2-iodophenyl)-1H-benzimidazole-2-thione
CID 107636879
3-(4-fluoro-2-methoxyphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551805
3-(4-chloro-2-methoxy-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551641
7-chloro-3-(2-methoxyphenyl)-1H-benzimidazole-2-thione
CID 104836177
4-chloro-3-(1,5-dimethylpyrazol-3-yl)-1H-benzimidazole-2-thione
CID 114253725
7-chloro-3-(2-ethoxyphenyl)-1H-benzimidazole-2-thione
CID 104836210
4-chloro-3-[1-(4-fluorophenyl)propan-2-yl]-1H-benzimidazole-2-thione
CID 63545501
3-(2-chloro-4-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551678
3-(2-chlorophenyl)-4-methoxy-1H-benzimidazol-2-one
CID 117209227

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-(difluoromethoxy)phenyl]-1H-benzimidazole-2-thione?
The IUPAC name of 4-chloro-3-[2-(difluoromethoxy)phenyl]-1H-benzimidazole-2-thione (CID 43660906) is 4-chloro-3-[2-(difluoromethoxy)phenyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 4-chloro-3-[2-(difluoromethoxy)phenyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 4-chloro-3-[2-(difluoromethoxy)phenyl]-1H-benzimidazole-2-thione is FC(F)Oc1ccccc1-n1c(=S)[nH]c2cccc(Cl)c21.
What is the InChIKey of 4-chloro-3-[2-(difluoromethoxy)phenyl]-1H-benzimidazole-2-thione?
The InChIKey is HWOKRRLKVBGNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF2N2OS/c15-8-4-3-5-9-12(8)19(14(21)18-9)10-6-1-2-7-11(10)20-13(16)17/h1-7,13H,(H,18,21).
What are the key properties of 4-chloro-3-[2-(difluoromethoxy)phenyl]-1H-benzimidazole-2-thione?
4-chloro-3-[2-(difluoromethoxy)phenyl]-1H-benzimidazole-2-thione has a molecular weight of 326.76 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-(difluoromethoxy)phenyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 43660906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).