3-amino-3-methyl-1-[3-(trifluoromethyl)phenyl]thiourea

• ChemBase ID: 42382
• Molecular Formular: C9H10F3N3S
• Molecular Mass: 249.2560096
• Monoisotopic Mass: 249.054753
• SMILES: c1ccc(cc1C(F)(F)F)NC(=S)N(C)N
• Canonical SMILES: S=C(N(N)C)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H10F3N3S/c1-15(13)8(16)14-7-4-2-3-6(5-7)9(10,11)12/h2-5H,13H2,1H3,(H,14,16)
• InChIKey: YRZVWQQNLJYJJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-methyl-1-[3-(trifluoromethyl)phenyl]thiourea
• IUPAC Traditional name: 3-amino-3-methyl-1-[3-(trifluoromethyl)phenyl]thiourea
• Synonyms: 1-Methyl-N-[3-(trifluoromethyl)phenyl]-1-hydrazinecarbothioamide

Database IDs

• MDL Number: MFCD08056673
• PubChem SID: 162047145
• PubChem CID: 18526041

CALCULATED PROPERTIES

• Acid pKa: 9.378449
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.5553906
• LogD (pH = 7.4): 2.5677993
• Log P: 2.572329
• Molar Refractivity: 62.9431 cm^3
• Polarizability: 22.209713 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132 °C; 130-132°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%