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

• ChemBase ID: 248251
• Molecular Formular: C9H6F3N3S2
• Molecular Mass: 277.2892496
• Monoisotopic Mass: 276.99552387
• SMILES: c1(sc(nn1)S)Nc1c(C(F)(F)F)cccc1
• Canonical SMILES: Sc1nnc(s1)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C9H6F3N3S2/c10-9(11,12)5-3-1-2-4-6(5)13-7-14-15-8(16)17-7/h1-4H,(H,13,14)(H,15,16)
• InChIKey: JMJNLAOCMSYKAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655523
• PubChem SID: 164304161
• PubChem CID: 4962083

CALCULATED PROPERTIES

• Acid pKa: 6.4613853
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.484497
• LogD (pH = 7.4): 2.6639855
• Log P: 3.5277734
• Molar Refractivity: 62.8055 cm^3
• Polarizability: 22.346542 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 4.219

Product Information

• Purity: 95%