1-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-imidazole-2-thione

• ChemBase ID: 93042
• Molecular Formular: C10H7F3N2S
• Molecular Mass: 244.2361896
• Monoisotopic Mass: 244.02820389
• SMILES: [nH]1ccn(c1=S)c1c(cccc1)C(F)(F)F
• Canonical SMILES: S=c1[nH]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/h1-6H,(H,14,16)
• InChIKey: SHEVDRLIPIJLJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-imidazole-2-thione
• IUPAC Traditional name: 1-[2-(trifluoromethyl)phenyl]-3H-imidazole-2-thione
• Synonyms: 1-[2-(Trifluoromethyl)phenyl]imidazoline-2-thione 98%

Database IDs

• CAS Number: 25372-17-2
• MDL Number: MFCD00041201
• PubChem SID: 162079740
• PubChem CID: 1235114

CALCULATED PROPERTIES

• Acid pKa: 9.866426
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.28146
• LogD (pH = 7.4): 3.2801077
• Log P: 3.2814775
• Molar Refractivity: 58.9835 cm^3
• Polarizability: 21.635756 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236-238°C

Safety Information

• Storage Warning: Irritant/Stench