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

• ChemBase ID: 230038
• Molecular Formular: C8H6FN3S2
• Molecular Mass: 227.2817432
• Monoisotopic Mass: 226.99871743
• SMILES: c1(sc(nn1)S)Nc1c(F)cccc1
• Canonical SMILES: Sc1nnc(s1)Nc1ccccc1F
• InChI: InChI=1S/C8H6FN3S2/c9-5-3-1-2-4-6(5)10-7-11-12-8(13)14-7/h1-4H,(H,10,11)(H,12,13)
• InChIKey: YLDUFJAYNMXNSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 73310-96-0
• MDL Number: MFCD00125818
• PubChem SID: 164285948
• PubChem CID: 707038

CALCULATED PROPERTIES

• Acid pKa: 6.5927134
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.760184
• LogD (pH = 7.4): 2.0146897
• Log P: 2.7926269
• Molar Refractivity: 57.0482 cm^3
• Polarizability: 20.802038 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 1.974

Product Information

• Purity: 95%