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

• ChemBase ID: 284810
• Molecular Formular: C9H9F3N2OS
• Molecular Mass: 250.2407696
• Monoisotopic Mass: 250.03876858
• SMILES: C(Oc1ccc(CNC(=S)N)cc1)(F)(F)F
• Canonical SMILES: NC(=S)NCc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C9H9F3N2OS/c10-9(11,12)15-7-3-1-6(2-4-7)5-14-8(13)16/h1-4H,5H2,(H3,13,14,16)
• InChIKey: DPMRHKYLADRBQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(trifluoromethoxy)phenyl]methyl}thiourea
• IUPAC Traditional name: [4-(trifluoromethoxy)phenyl]methylthiourea
• Synonyms: {[4-(trifluoromethoxy)phenyl]methyl}thiourea

Database IDs

• MDL Number: MFCD18379877
• PubChem SID: 180670341
• PubChem CID: 5277336

CALCULATED PROPERTIES

• Acid pKa: 14.062772
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.9052963
• LogD (pH = 7.4): 2.9052963
• Log P: 2.9052966
• Molar Refractivity: 53.7131 cm^3
• Polarizability: 21.54214 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 2.102

Product Information

• Purity: 95%