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

• ChemBase ID: 250619
• Molecular Formular: C8H6FN3S2
• Molecular Mass: 227.2817432
• Monoisotopic Mass: 226.99871743
• SMILES: s1c(nnc1S)Nc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Nc1nnc(s1)S
• InChI: InChI=1S/C8H6FN3S2/c9-5-1-3-6(4-2-5)10-7-11-12-8(13)14-7/h1-4H,(H,10,11)(H,12,13)
• InChIKey: WIIOPIYGNZKALU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 14731-24-9
• MDL Number: MFCD07366447
• PubChem SID: 164306529
• PubChem CID: 2818752

CALCULATED PROPERTIES

• Acid pKa: 6.6036096
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7609754
• LogD (pH = 7.4): 2.0233376
• Log P: 2.7926269
• Molar Refractivity: 57.0482 cm^3
• Polarizability: 20.800716 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 3.452

Product Information

• Purity: 95%