1-[2-(trifluoromethyl)phenyl]-2,5-dihydro-1H-imidazole-2-thione

• ChemBase ID: 51977
• Molecular Formular: C10H7F3N2S
• Molecular Mass: 244.2361896
• Monoisotopic Mass: 244.02820389
• SMILES: C1(=S)N=CCN1c1c(cccc1)C(F)(F)F
• Canonical SMILES: S=C1N=CCN1c1ccccc1C(F)(F)F
• InChI: InChI=1S/C10H7F3N2S/c11-10(12,13)7-3-1-2-4-8(7)15-6-5-14-9(15)16/h1-5H,6H2
• InChIKey: SEXSTTUHXJBVGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(trifluoromethyl)phenyl]-2,5-dihydro-1H-imidazole-2-thione
• IUPAC Traditional name: 1-[2-(trifluoromethyl)phenyl]-5H-imidazole-2-thione
• Synonyms: 1-(2-Trifluoromethylphenyl)imidazoline-2-thione

Database IDs

• CAS Number: 25372-17-2
• MDL Number: MFCD00041201
• PubChem SID: 162056740
• PubChem CID: 56832297

CALCULATED PROPERTIES

• Acid pKa: 14.597395
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4080167
• LogD (pH = 7.4): 2.4080167
• Log P: 2.4080167
• Molar Refractivity: 58.7945 cm^3
• Polarizability: 21.49454 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236-238°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false