3-(4-chlorophenyl)-7-fluoro-1H-benzimidazole-2-thione

C13H8ClFN2S — CID 60788639

IUPAC3-(4-chlorophenyl)-7-fluoro-1H-benzimidazole-2-thione
SMILESFc1cccc2c1[nH]c(=S)n2-c1ccc(Cl)cc1
InChIInChI=1S/C13H8ClFN2S/c14-8-4-6-9(7-5-8)17-11-3-1-2-10(15)12(11)16-13(17)18/h1-7H,(H,16,18)
InChIKeyZFEHQGPQBQNXSL-UHFFFAOYSA-N
MW278.74 g/mol
LogP4.48
Rot. Bonds1

About 3-(4-chlorophenyl)-7-fluoro-1H-benzimidazole-2-thione

3-(4-chlorophenyl)-7-fluoro-1H-benzimidazole-2-thione (PubChem CID 60788639) has the molecular formula C13H8ClFN2S and a molecular weight of 278.74 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-7-fluoro-1H-benzimidazole-2-thione
PubChem CID60788639
Molecular FormulaC13H8ClFN2S
Molecular Weight278.74 g/mol
Exact Mass278.01
IUPAC Name3-(4-chlorophenyl)-7-fluoro-1H-benzimidazole-2-thione
SMILESFc1cccc2c1[nH]c(=S)n2-c1ccc(Cl)cc1
InChIInChI=1S/C13H8ClFN2S/c14-8-4-6-9(7-5-8)17-11-3-1-2-10(15)12(11)16-13(17)18/h1-7H,(H,16,18)
InChIKeyZFEHQGPQBQNXSL-UHFFFAOYSA-N
XLogP4.48
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 54.48
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

7-fluoro-3-(4-fluoro-3-methylphenyl)-1H-benzimidazole-2-thione
CID 63546579
7-fluoro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione
CID 60788527
7-fluoro-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione
CID 60789008
4-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzene-1,2-dicarbonitrile
CID 107791538
7-fluoro-3-[3-(trifluoromethyl)phenyl]-1H-benzimidazole-2-thione
CID 60789988
7-chloro-3-(2,6-difluorophenyl)-1H-benzimidazole-2-thione
CID 104836216
3-(2,4-difluorophenyl)-7-fluoro-1H-benzimidazole-2-thione
CID 60789138
7-chloro-3-(3,5-difluorophenyl)-1H-benzimidazole-2-thione
CID 104836238
7-chloro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione
CID 104836172
3-(4-tert-butylphenyl)-7-chloro-1H-benzimidazole-2-thione
CID 104836184
3-(4-chlorophenyl)-8-fluoro-1H-quinazoline-2,4-dione
CID 117261981
6-chloro-3-(4-chlorophenyl)-1H-benzimidazole-2-thione
CID 43659314

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-7-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(4-chlorophenyl)-7-fluoro-1H-benzimidazole-2-thione (CID 60788639) is 3-(4-chlorophenyl)-7-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(4-chlorophenyl)-7-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(4-chlorophenyl)-7-fluoro-1H-benzimidazole-2-thione is Fc1cccc2c1[nH]c(=S)n2-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-7-fluoro-1H-benzimidazole-2-thione?
The InChIKey is ZFEHQGPQBQNXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN2S/c14-8-4-6-9(7-5-8)17-11-3-1-2-10(15)12(11)16-13(17)18/h1-7H,(H,16,18).
What are the key properties of 3-(4-chlorophenyl)-7-fluoro-1H-benzimidazole-2-thione?
3-(4-chlorophenyl)-7-fluoro-1H-benzimidazole-2-thione has a molecular weight of 278.74 g/mol, XLogP of 4.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-7-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 60788639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).