{[4-(trifluoromethyl)phenyl]methyl}thiourea

• ChemBase ID: 94518
• Molecular Formular: C9H9F3N2S
• Molecular Mass: 234.2413696
• Monoisotopic Mass: 234.04385396
• SMILES: FC(c1ccc(cc1)CNC(=S)N)(F)F
• Canonical SMILES: NC(=S)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C9H9F3N2S/c10-9(11,12)7-3-1-6(2-4-7)5-14-8(13)15/h1-4H,5H2,(H3,13,14,15)
• InChIKey: QNSJRYXZVQVXKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(trifluoromethyl)phenyl]methyl}thiourea
• IUPAC Traditional name: [4-(trifluoromethyl)phenyl]methylthiourea
• Synonyms: 1-[4-(Trifluoromethyl)benzyl]thiourea

Database IDs

• MDL Number: MFCD07787252
• PubChem SID: 162081172
• PubChem CID: 11356742

CALCULATED PROPERTIES

• Acid pKa: 13.061324
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.3520322
• LogD (pH = 7.4): 2.3520312
• Log P: 2.3520334
• Molar Refractivity: 56.6165 cm^3
• Polarizability: 20.773172 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true