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

• ChemBase ID: 248247
• Molecular Formular: C9H6F3N3OS2
• Molecular Mass: 293.2886496
• Monoisotopic Mass: 292.99043849
• SMILES: s1c(nnc1S)Nc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: Sc1nnc(s1)Nc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C9H6F3N3OS2/c10-9(11,12)16-6-3-1-5(2-4-6)13-7-14-15-8(17)18-7/h1-4H,(H,13,14)(H,15,17)
• InChIKey: GTDUUNRMQJZYGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655522
• PubChem SID: 164304157
• PubChem CID: 2732843

CALCULATED PROPERTIES

• Acid pKa: 6.8037252
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.0607824
• LogD (pH = 7.4): 3.4465976
• Log P: 4.0810366
• Molar Refractivity: 59.9021 cm^3
• Polarizability: 23.13468 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.741

Product Information

• Purity: 95%