[4-(trifluoromethoxy)phenyl]thiourea

• ChemBase ID: 99645
• Molecular Formular: C8H7F3N2OS
• Molecular Mass: 236.2141896
• Monoisotopic Mass: 236.02311851
• SMILES: N(c1ccc(cc1)OC(F)(F)F)C(=S)N
• Canonical SMILES: NC(=S)Nc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C8H7F3N2OS/c9-8(10,11)14-6-3-1-5(2-4-6)13-7(12)15/h1-4H,(H3,12,13,15)
• InChIKey: UCOXNOVULREFCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(trifluoromethoxy)phenyl]thiourea
• IUPAC Traditional name: 4-(trifluoromethoxy)phenylthiourea
• Synonyms: 1-[4-(Trifluoromethoxy)phenyl]-2-thiourea 97%; [4-(trifluoromethoxy)phenyl]thiourea

Database IDs

• CAS Number: 142229-74-1
• MDL Number: MFCD00052992
• PubChem SID: 162085908
• PubChem CID: 2777352

CALCULATED PROPERTIES

• Acid pKa: 9.540009
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.1983542
• LogD (pH = 7.4): 3.1954138
• Log P: 3.198392
• Molar Refractivity: 50.6589 cm^3
• Polarizability: 19.735712 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C; 138-140°C
• Hydrophobicity(logP): 1.957

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%