3-amino-1-[3,5-bis(trifluoromethyl)phenyl]thiourea

• ChemBase ID: 52420
• Molecular Formular: C9H7F6N3S
• Molecular Mass: 303.2273992
• Monoisotopic Mass: 303.02648756
• SMILES: NNC(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: NNC(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H7F6N3S/c10-8(11,12)4-1-5(9(13,14)15)3-6(2-4)17-7(19)18-16/h1-3H,16H2,(H2,17,18,19)
• InChIKey: NCYLHRNUKHCMDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[3,5-bis(trifluoromethyl)phenyl]thiourea
• IUPAC Traditional name: 3-amino-1-[3,5-bis(trifluoromethyl)phenyl]thiourea
• Synonyms: 4-[3,5-Di(trifluoromethyl)phenyl]-3-thiosemicarbazide; 4-[3,5-Bis(trifluoromethyl)phenyl]-3-thiosemicabazide 97%

Database IDs

• CAS Number: 38901-31-4
• MDL Number: MFCD00041292
• PubChem SID: 162057183
• PubChem CID: 2736182

CALCULATED PROPERTIES

• Acid pKa: 9.275107
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 3.220105
• LogD (pH = 7.4): 3.2209578
• Log P: 3.2265015
• Molar Refractivity: 64.0201 cm^3
• Polarizability: 21.916275 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-160°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false