[2-(trifluoromethoxy)phenyl]thiourea

• ChemBase ID: 241909
• Molecular Formular: C8H7F3N2OS
• Molecular Mass: 236.2141896
• Monoisotopic Mass: 236.02311851
• SMILES: C(Oc1c(NC(=S)N)cccc1)(F)(F)F
• Canonical SMILES: NC(=S)Nc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C8H7F3N2OS/c9-8(10,11)14-6-4-2-1-3-5(6)13-7(12)15/h1-4H,(H3,12,13,15)
• InChIKey: HYKOSRYWIURWQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175205-24-0
• MDL Number: MFCD00052991
• PubChem SID: 164297819
• PubChem CID: 2732749

CALCULATED PROPERTIES

• Acid pKa: 11.035868
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.1983907
• LogD (pH = 7.4): 3.1982965
• Log P: 3.198392
• Molar Refractivity: 50.6589 cm^3
• Polarizability: 19.737501 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 1.957

Product Information

• Purity: 95%; 95+%