3-amino-1-[(4-fluorophenyl)methyl]thiourea

• ChemBase ID: 250559
• Molecular Formular: C8H10FN3S
• Molecular Mass: 199.2485032
• Monoisotopic Mass: 199.05794656
• SMILES: C(=S)(NCc1ccc(F)cc1)NN
• Canonical SMILES: NNC(=S)NCc1ccc(cc1)F
• InChI: InChI=1S/C8H10FN3S/c9-7-3-1-6(2-4-7)5-11-8(13)12-10/h1-4H,5,10H2,(H2,11,12,13)
• InChIKey: MJSVKHSJGSNMFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[(4-fluorophenyl)methyl]thiourea
• IUPAC Traditional name: 3-amino-1-[(4-fluorophenyl)methyl]thiourea
• Synonyms: N-(4-fluorobenzyl)hydrazinecarbothioamide

Database IDs

• MDL Number: MFCD00113788
• PubChem SID: 164306469
• PubChem CID: 2733077

CALCULATED PROPERTIES

• Acid pKa: 13.8884735
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 1.3108176
• LogD (pH = 7.4): 1.3202889
• Log P: 1.3204112
• Molar Refractivity: 55.3433 cm^3
• Polarizability: 20.798315 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 0.735

Product Information

• Purity: 95%