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

• ChemBase ID: 94302
• Molecular Formular: C7H7F2N3S
• Molecular Mass: 203.2123864
• Monoisotopic Mass: 203.03287468
• SMILES: N(c1cc(c(cc1)F)F)C(=S)NN
• Canonical SMILES: NNC(=S)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C7H7F2N3S/c8-5-2-1-4(3-6(5)9)11-7(13)12-10/h1-3H,10H2,(H2,11,12,13)
• InChIKey: MHNFJKFWMGLQBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(3,4-difluorophenyl)thiourea
• IUPAC Traditional name: 3-amino-1-(3,4-difluorophenyl)thiourea
• Synonyms: 4-(3,4-Difluorophenyl)thiosemicarbazide

Database IDs

• MDL Number: MFCD00175110
• PubChem SID: 162080956
• PubChem CID: 2758348

CALCULATED PROPERTIES

• Acid pKa: 9.245436
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 1.7498071
• LogD (pH = 7.4): 1.7502812
• Log P: 1.7562084
• Molar Refractivity: 52.5055 cm^3
• Polarizability: 18.693727 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-174°C

Safety Information

• Storage Warning: Toxic