3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzenecarbothioamide

C16H12F3N3S — CID 82032157

IUPAC3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(Cn2c(C(F)(F)F)nc3ccccc32)c1
InChIInChI=1S/C16H12F3N3S/c17-16(18,19)15-21-12-6-1-2-7-13(12)22(15)9-10-4-3-5-11(8-10)14(20)23/h1-8H,9H2,(H2,20,23)
InChIKeyJHSUMWYSUHJPMZ-UHFFFAOYSA-N
MW335.35 g/mol
LogP3.74
Rot. Bonds3

About 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzenecarbothioamide

3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzenecarbothioamide (PubChem CID 82032157) has the molecular formula C16H12F3N3S and a molecular weight of 335.35 g/mol. Its IUPAC name is 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzenecarbothioamide
PubChem CID82032157
Molecular FormulaC16H12F3N3S
Molecular Weight335.35 g/mol
Exact Mass335.07
IUPAC Name3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(Cn2c(C(F)(F)F)nc3ccccc32)c1
InChIInChI=1S/C16H12F3N3S/c17-16(18,19)15-21-12-6-1-2-7-13(12)22(15)9-10-4-3-5-11(8-10)14(20)23/h1-8H,9H2,(H2,20,23)
InChIKeyJHSUMWYSUHJPMZ-UHFFFAOYSA-N
XLogP3.74
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzenecarbothioamide 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-cyclopropylbenzimidazol-1-yl)methyl]benzenecarbothioamide
CID 39148095
1-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)benzimidazole
CID 1472616
3-(benzimidazol-1-ylmethyl)benzenecarbothioamide
CID 24703468
3-[(2-aminobenzimidazol-1-yl)methyl]benzoic acid
CID 82358949
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-(trifluoromethyl)benzimidazole
CID 112787945
N'-hydroxy-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanimidamide
CID 19615374
2-[2-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzimidazol-1-yl]ethanol
CID 2772843
3-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid
CID 82144550
1-(3-phenylpropyl)-2-(trifluoromethyl)benzimidazole
CID 16996767
1-[(3-bromophenyl)methyl]-2-tert-butylbenzimidazole
CID 17000378
2-[1-[(3-methoxyphenyl)methyl]benzimidazol-2-yl]propan-2-amine
CID 54757246
1-benzyl-5,6-dimethyl-2-(trifluoromethyl)benzimidazole
CID 162534871

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzenecarbothioamide?
The IUPAC name of 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzenecarbothioamide (CID 82032157) is 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzenecarbothioamide?
The canonical SMILES for 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzenecarbothioamide is NC(=S)c1cccc(Cn2c(C(F)(F)F)nc3ccccc32)c1.
What is the InChIKey of 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzenecarbothioamide?
The InChIKey is JHSUMWYSUHJPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3S/c17-16(18,19)15-21-12-6-1-2-7-13(12)22(15)9-10-4-3-5-11(8-10)14(20)23/h1-8H,9H2,(H2,20,23).
What are the key properties of 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzenecarbothioamide?
3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzenecarbothioamide has a molecular weight of 335.35 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzenecarbothioamide is sourced from PubChem (CID 82032157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).