3-amino-1-[4-(trifluoromethoxy)phenyl]thiourea

• ChemBase ID: 94303
• Molecular Formular: C8H8F3N3OS
• Molecular Mass: 251.2288296
• Monoisotopic Mass: 251.03401755
• SMILES: N(c1ccc(cc1)OC(F)(F)F)C(=S)NN
• Canonical SMILES: NNC(=S)Nc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C8H8F3N3OS/c9-8(10,11)15-6-3-1-5(2-4-6)13-7(16)14-12/h1-4H,12H2,(H2,13,14,16)
• InChIKey: WVQIWFUZAIWEEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[4-(trifluoromethoxy)phenyl]thiourea
• IUPAC Traditional name: 3-amino-1-[4-(trifluoromethoxy)phenyl]thiourea
• Synonyms: 4-(4-Trifluoromethylphenoxy)thiosemicarbazide

Database IDs

• MDL Number: MFCD00832684
• PubChem SID: 162080957
• PubChem CID: 2732842

CALCULATED PROPERTIES

• Acid pKa: 9.483489
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.895546
• LogD (pH = 7.4): 2.8984456
• Log P: 2.901916
• Molar Refractivity: 55.143 cm^3
• Polarizability: 21.170967 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-125°C

Safety Information

• Storage Warning: Toxic