3-amino-1-{4-[(difluoromethyl)sulfanyl]phenyl}thiourea

• ChemBase ID: 230570
• Molecular Formular: C8H9F2N3S2
• Molecular Mass: 249.3039664
• Monoisotopic Mass: 249.02059574
• SMILES: C(=S)(Nc1ccc(SC(F)F)cc1)NN
• Canonical SMILES: NNC(=S)Nc1ccc(cc1)SC(F)F
• InChI: InChI=1S/C8H9F2N3S2/c9-7(10)15-6-3-1-5(2-4-6)12-8(14)13-11/h1-4,7H,11H2,(H2,12,13,14)
• InChIKey: XBRSXLNWZPRQIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-{4-[(difluoromethyl)sulfanyl]phenyl}thiourea
• IUPAC Traditional name: 3-amino-1-{4-[(difluoromethyl)sulfanyl]phenyl}thiourea
• Synonyms: N-{4-[(difluoromethyl)thio]phenylhydrazinecarbothioamide

Database IDs

• MDL Number: MFCD03954434
• PubChem SID: 164286480
• PubChem CID: 3787101

CALCULATED PROPERTIES

• Acid pKa: 9.4907055
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 3.1522062
• LogD (pH = 7.4): 3.1551607
• Log P: 3.1585755
• Molar Refractivity: 65.0094 cm^3
• Polarizability: 23.637943 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 1.264

Product Information

• Purity: 95%