3-amino-1-(2,4-difluorophenyl)thiourea

• ChemBase ID: 27415
• Molecular Formular: C7H7F2N3S
• Molecular Mass: 203.2123864
• Monoisotopic Mass: 203.03287468
• SMILES: C(=S)(Nc1c(cc(cc1)F)F)NN
• Canonical SMILES: NNC(=S)Nc1ccc(cc1F)F
• InChI: InChI=1S/C7H7F2N3S/c8-4-1-2-6(5(9)3-4)11-7(13)12-10/h1-3H,10H2,(H2,11,12,13)
• InChIKey: RNPFEUCQZZXGCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(2,4-difluorophenyl)thiourea
• IUPAC Traditional name: 3-amino-1-(2,4-difluorophenyl)thiourea
• Synonyms: N-(2,4-Difluorophenyl)hydrazinecarbothioamide; 4-(2,4-Difluorophenyl)-3-thiosemicarbazide 97%

Database IDs

• CAS Number: 206559-58-2
• MDL Number: MFCD00060563
• PubChem SID: 160990722
• PubChem CID: 676451

CALCULATED PROPERTIES

• Acid pKa: 9.19027
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 1.7498012
• LogD (pH = 7.4): 1.749496
• Log P: 1.7562084
• Molar Refractivity: 52.5055 cm^3
• Polarizability: 18.696419 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-174°C

Safety Information

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