5-{[(4-fluorophenyl)methyl]amino}-1,3,4-thiadiazole-2-thiol

• ChemBase ID: 250623
• Molecular Formular: C9H8FN3S2
• Molecular Mass: 241.3083232
• Monoisotopic Mass: 241.01436749
• SMILES: s1c(nnc1S)NCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNc1nnc(s1)S
• InChI: InChI=1S/C9H8FN3S2/c10-7-3-1-6(2-4-7)5-11-8-12-13-9(14)15-8/h1-4H,5H2,(H,11,12)(H,13,14)
• InChIKey: NLVPLBFNQFSENM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(4-fluorophenyl)methyl]amino}-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-{[(4-fluorophenyl)methyl]amino}-1,3,4-thiadiazole-2-thiol
• Synonyms: 5-[(4-fluorobenzyl)amino]-1,3,4-thiadiazole-2-thiol

Database IDs

• MDL Number: MFCD07354363
• PubChem SID: 164306533
• PubChem CID: 3393704

CALCULATED PROPERTIES

• Acid pKa: 6.7740746
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.528304
• LogD (pH = 7.4): 1.8956352
• Log P: 2.5499523
• Molar Refractivity: 63.3684 cm^3
• Polarizability: 22.620314 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 2.901

Product Information

• Purity: 95%