N-methyl-4-[4-(trifluoromethyl)imidazol-1-yl]benzenecarbothioamide

C12H10F3N3S — CID 175007073

IUPACN-methyl-4-[4-(trifluoromethyl)imidazol-1-yl]benzenecarbothioamide
SMILESCNC(=S)c1ccc(-n2cnc(C(F)(F)F)c2)cc1
InChIInChI=1S/C12H10F3N3S/c1-16-11(19)8-2-4-9(5-3-8)18-6-10(17-7-18)12(13,14)15/h2-7H,1H3,(H,16,19)
InChIKeyCHYHWAVHEQCVEH-UHFFFAOYSA-N
MW285.29 g/mol
LogP2.79
Rot. Bonds2

About N-methyl-4-[4-(trifluoromethyl)imidazol-1-yl]benzenecarbothioamide

N-methyl-4-[4-(trifluoromethyl)imidazol-1-yl]benzenecarbothioamide (PubChem CID 175007073) has the molecular formula C12H10F3N3S and a molecular weight of 285.29 g/mol. Its IUPAC name is N-methyl-4-[4-(trifluoromethyl)imidazol-1-yl]benzenecarbothioamide.

Molecular Properties

Compound NameN-methyl-4-[4-(trifluoromethyl)imidazol-1-yl]benzenecarbothioamide
PubChem CID175007073
Molecular FormulaC12H10F3N3S
Molecular Weight285.29 g/mol
Exact Mass285.05
IUPAC NameN-methyl-4-[4-(trifluoromethyl)imidazol-1-yl]benzenecarbothioamide
SMILESCNC(=S)c1ccc(-n2cnc(C(F)(F)F)c2)cc1
InChIInChI=1S/C12H10F3N3S/c1-16-11(19)8-2-4-9(5-3-8)18-6-10(17-7-18)12(13,14)15/h2-7H,1H3,(H,16,19)
InChIKeyCHYHWAVHEQCVEH-UHFFFAOYSA-N
XLogP2.79
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-methyl-4-[4-(trifluoromethyl)imidazol-1-yl]benzenecarbothioamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[4-(trifluoromethyl)imidazol-1-yl]benzenecarbothioamide?
The IUPAC name of N-methyl-4-[4-(trifluoromethyl)imidazol-1-yl]benzenecarbothioamide (CID 175007073) is N-methyl-4-[4-(trifluoromethyl)imidazol-1-yl]benzenecarbothioamide.
What is the SMILES notation for N-methyl-4-[4-(trifluoromethyl)imidazol-1-yl]benzenecarbothioamide?
The canonical SMILES for N-methyl-4-[4-(trifluoromethyl)imidazol-1-yl]benzenecarbothioamide is CNC(=S)c1ccc(-n2cnc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-methyl-4-[4-(trifluoromethyl)imidazol-1-yl]benzenecarbothioamide?
The InChIKey is CHYHWAVHEQCVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3S/c1-16-11(19)8-2-4-9(5-3-8)18-6-10(17-7-18)12(13,14)15/h2-7H,1H3,(H,16,19).
What are the key properties of N-methyl-4-[4-(trifluoromethyl)imidazol-1-yl]benzenecarbothioamide?
N-methyl-4-[4-(trifluoromethyl)imidazol-1-yl]benzenecarbothioamide has a molecular weight of 285.29 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[4-(trifluoromethyl)imidazol-1-yl]benzenecarbothioamide is sourced from PubChem (CID 175007073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).