3-amino-1-(2,4,6-trifluorophenyl)thiourea

• ChemBase ID: 51983
• Molecular Formular: C7H6F3N3S
• Molecular Mass: 221.2028496
• Monoisotopic Mass: 221.02345287
• SMILES: NNC(=S)Nc1c(cc(cc1F)F)F
• Canonical SMILES: NNC(=S)Nc1c(F)cc(cc1F)F
• InChI: InChI=1S/C7H6F3N3S/c8-3-1-4(9)6(5(10)2-3)12-7(14)13-11/h1-2H,11H2,(H2,12,13,14)
• InChIKey: PCDKMJOBKHCATB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(2,4,6-trifluorophenyl)thiourea
• IUPAC Traditional name: 3-amino-1-(2,4,6-trifluorophenyl)thiourea
• Synonyms: 4-(2,4,6-Trifluorophenyl)-3-thiosemicarbazide 97%; 4-(2,4,6-Trifluorophenyl)-3-thiosemicarbazide

Database IDs

• CAS Number: 206761-92-4
• MDL Number: MFCD00060564
• PubChem SID: 162056746
• PubChem CID: 2777970

CALCULATED PROPERTIES

• Acid pKa: 8.971729
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 1.8924525
• LogD (pH = 7.4): 1.8879203
• Log P: 1.8989104
• Molar Refractivity: 52.7219 cm^3
• Polarizability: 18.507437 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204-205°C

Safety Information

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