3-(4-chlorophenyl)-5-fluoro-1H-benzimidazole-2-thione

C13H8ClFN2S — CID 63546363

IUPAC3-(4-chlorophenyl)-5-fluoro-1H-benzimidazole-2-thione
SMILESFc1ccc2[nH]c(=S)n(-c3ccc(Cl)cc3)c2c1
InChIInChI=1S/C13H8ClFN2S/c14-8-1-4-10(5-2-8)17-12-7-9(15)3-6-11(12)16-13(17)18/h1-7H,(H,16,18)
InChIKeyDSVQRFWKPBVEFW-UHFFFAOYSA-N
MW278.74 g/mol
LogP4.48
Rot. Bonds1

About 3-(4-chlorophenyl)-5-fluoro-1H-benzimidazole-2-thione

3-(4-chlorophenyl)-5-fluoro-1H-benzimidazole-2-thione (PubChem CID 63546363) has the molecular formula C13H8ClFN2S and a molecular weight of 278.74 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-fluoro-1H-benzimidazole-2-thione
PubChem CID63546363
Molecular FormulaC13H8ClFN2S
Molecular Weight278.74 g/mol
Exact Mass278.01
IUPAC Name3-(4-chlorophenyl)-5-fluoro-1H-benzimidazole-2-thione
SMILESFc1ccc2[nH]c(=S)n(-c3ccc(Cl)cc3)c2c1
InChIInChI=1S/C13H8ClFN2S/c14-8-1-4-10(5-2-8)17-12-7-9(15)3-6-11(12)16-13(17)18/h1-7H,(H,16,18)
InChIKeyDSVQRFWKPBVEFW-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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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(4-chlorophenyl)-5-fluoro-1H-benzimidazole-2-thione (CID 63546363) is 3-(4-chlorophenyl)-5-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(4-chlorophenyl)-5-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(4-chlorophenyl)-5-fluoro-1H-benzimidazole-2-thione is Fc1ccc2[nH]c(=S)n(-c3ccc(Cl)cc3)c2c1.
What is the InChIKey of 3-(4-chlorophenyl)-5-fluoro-1H-benzimidazole-2-thione?
The InChIKey is DSVQRFWKPBVEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN2S/c14-8-1-4-10(5-2-8)17-12-7-9(15)3-6-11(12)16-13(17)18/h1-7H,(H,16,18).
What are the key properties of 3-(4-chlorophenyl)-5-fluoro-1H-benzimidazole-2-thione?
3-(4-chlorophenyl)-5-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)-5-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 63546363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).