3-amino-1-(2-fluoro-5-methylphenyl)thiourea

• ChemBase ID: 265374
• Molecular Formular: C8H10FN3S
• Molecular Mass: 199.2485032
• Monoisotopic Mass: 199.05794656
• SMILES: C(=S)(Nc1c(ccc(c1)C)F)NN
• Canonical SMILES: Cc1cc(NC(=S)NN)c(cc1)F
• InChI: InChI=1S/C8H10FN3S/c1-5-2-3-6(9)7(4-5)11-8(13)12-10/h2-4H,10H2,1H3,(H2,11,12,13)
• InChIKey: SALMGESSCNQKPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(2-fluoro-5-methylphenyl)thiourea
• IUPAC Traditional name: 3-amino-1-(2-fluoro-5-methylphenyl)thiourea
• Synonyms: 3-amino-1-(2-fluoro-5-methylphenyl)thiourea

Database IDs

• MDL Number: MFCD11192321
• PubChem SID: 164321284
• PubChem CID: 28968612

CALCULATED PROPERTIES

• Acid pKa: 9.234585
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 2.120529
• LogD (pH = 7.4): 2.120854
• Log P: 2.1269279
• Molar Refractivity: 57.3303 cm^3
• Polarizability: 20.721735 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 0.901

Product Information

• Purity: 95%