3-(4-fluorophenyl)-1,2,4-thiadiazol-5-amine

• ChemBase ID: 273953
• Molecular Formular: C8H6FN3S
• Molecular Mass: 195.2167432
• Monoisotopic Mass: 195.02664643
• SMILES: n1c(nsc1N)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nsc(n1)N
• InChI: InChI=1S/C8H6FN3S/c9-6-3-1-5(2-4-6)7-11-8(10)13-12-7/h1-4H,(H2,10,11,12)
• InChIKey: UFUTXJNYAQSYKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-1,2,4-thiadiazol-5-amine
• IUPAC Traditional name: 3-(4-fluorophenyl)-1,2,4-thiadiazol-5-amine
• Synonyms: 3-(4-fluorophenyl)-1,2,4-thiadiazol-5-amine

Database IDs

• MDL Number: MFCD07428330
• PubChem SID: 164329863
• PubChem CID: 16447293

CALCULATED PROPERTIES

• Acid pKa: 14.295131
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5897582
• LogD (pH = 7.4): 2.5899203
• Log P: 2.5899224
• Molar Refractivity: 60.8809 cm^3
• Polarizability: 18.356441 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 1.811

Product Information

• Purity: 95%