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

• ChemBase ID: 284997
• Molecular Formular: C9H9F3N2S
• Molecular Mass: 234.2413696
• Monoisotopic Mass: 234.04385396
• SMILES: C(c1cc(CNC(=S)N)ccc1)(F)(F)F
• Canonical SMILES: NC(=S)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H9F3N2S/c10-9(11,12)7-3-1-2-6(4-7)5-14-8(13)15/h1-4H,5H2,(H3,13,14,15)
• InChIKey: PMHXDYLJMNAAPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(trifluoromethyl)phenyl]methyl}thiourea
• IUPAC Traditional name: [3-(trifluoromethyl)phenyl]methylthiourea
• Synonyms: {[3-(trifluoromethyl)phenyl]methyl}thiourea

Database IDs

• MDL Number: MFCD10692428
• PubChem SID: 180670528
• PubChem CID: 23079420

CALCULATED PROPERTIES

• Acid pKa: 14.072668
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.3520334
• LogD (pH = 7.4): 2.3520331
• 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

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 1.957

Product Information

• Purity: 95%