3-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]thiourea

• ChemBase ID: 51974
• Molecular Formular: C8H7ClF3N3S
• Molecular Mass: 269.6744896
• Monoisotopic Mass: 269.00013058
• SMILES: NNC(=S)Nc1cc(c(cc1)Cl)C(F)(F)F
• Canonical SMILES: NNC(=S)Nc1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C8H7ClF3N3S/c9-6-2-1-4(14-7(16)15-13)3-5(6)8(10,11)12/h1-3H,13H2,(H2,14,15,16)
• InChIKey: DHMWCLUJROEWGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]thiourea
• IUPAC Traditional name: 3-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]thiourea
• Synonyms: 4-[4-Chloro-3-(trifluoromethyl)phenyl]-3-thiosemicarbazide

Database IDs

• CAS Number: 38901-30-3
• MDL Number: MFCD00060580
• PubChem SID: 162056737
• PubChem CID: 2757941

CALCULATED PROPERTIES

• Acid pKa: 9.348939
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 2.946312
• LogD (pH = 7.4): 2.948003
• Log P: 2.9526978
• Molar Refractivity: 62.8512 cm^3
• Polarizability: 22.382627 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-167°C (dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false