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

C14H8ClF3N2S — CID 43660421

IUPAC4-chloro-3-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-2-thione
SMILESFC(F)(F)c1ccccc1-n1c(=S)[nH]c2cccc(Cl)c21
InChIInChI=1S/C14H8ClF3N2S/c15-9-5-3-6-10-12(9)20(13(21)19-10)11-7-2-1-4-8(11)14(16,17)18/h1-7H,(H,19,21)
InChIKeyKLQOAJGJSKXRRG-UHFFFAOYSA-N
MW328.75 g/mol
LogP5.36
Rot. Bonds1

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

4-chloro-3-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-2-thione (PubChem CID 43660421) has the molecular formula C14H8ClF3N2S and a molecular weight of 328.75 g/mol. Its IUPAC name is 4-chloro-3-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4-chloro-3-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-2-thione
PubChem CID43660421
Molecular FormulaC14H8ClF3N2S
Molecular Weight328.75 g/mol
Exact Mass328.00
IUPAC Name4-chloro-3-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-2-thione
SMILESFC(F)(F)c1ccccc1-n1c(=S)[nH]c2cccc(Cl)c21
InChIInChI=1S/C14H8ClF3N2S/c15-9-5-3-6-10-12(9)20(13(21)19-10)11-7-2-1-4-8(11)14(16,17)18/h1-7H,(H,19,21)
InChIKeyKLQOAJGJSKXRRG-UHFFFAOYSA-N
XLogP5.36
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.75
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-3-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[2-(difluoromethoxy)phenyl]-1H-benzimidazole-2-thione
CID 43660906
3-(4-bromo-2-fluorophenyl)-4-chloro-1H-benzimidazole-2-thione
CID 43660527
4-chloro-3-(4-chloro-2-iodophenyl)-1H-benzimidazole-2-thione
CID 107636879
4-chloro-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione
CID 43659950
8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-15-thione
CID 165356082
4-chloro-3-(1,5-dimethylpyrazol-3-yl)-1H-benzimidazole-2-thione
CID 114253725
3-(2-hydroxyphenyl)-4-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117209194
7-methyl-3-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 79276288
3-(2-chloro-4-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551678
4-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
CID 64865289

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-2-thione?
The IUPAC name of 4-chloro-3-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-2-thione (CID 43660421) is 4-chloro-3-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 4-chloro-3-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 4-chloro-3-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-2-thione is FC(F)(F)c1ccccc1-n1c(=S)[nH]c2cccc(Cl)c21.
What is the InChIKey of 4-chloro-3-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-2-thione?
The InChIKey is KLQOAJGJSKXRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF3N2S/c15-9-5-3-6-10-12(9)20(13(21)19-10)11-7-2-1-4-8(11)14(16,17)18/h1-7H,(H,19,21).
What are the key properties of 4-chloro-3-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-2-thione?
4-chloro-3-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-2-thione has a molecular weight of 328.75 g/mol, XLogP of 5.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 43660421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).