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

• ChemBase ID: 230090
• Molecular Formular: C14H11N3OS2
• Molecular Mass: 301.38664
• Monoisotopic Mass: 301.03435399
• SMILES: s1c(nnc1S)Nc1ccc(Oc2ccccc2)cc1
• Canonical SMILES: Sc1nnc(s1)Nc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C14H11N3OS2/c19-14-17-16-13(20-14)15-10-6-8-12(9-7-10)18-11-4-2-1-3-5-11/h1-9H,(H,15,16)(H,17,19)
• InChIKey: XJOJTXVYSRMVJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03150680
• PubChem SID: 164286000
• PubChem CID: 2342026

CALCULATED PROPERTIES

• Acid pKa: 6.7827835
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1289835
• LogD (pH = 7.4): 3.5017407
• Log P: 4.150212
• Molar Refractivity: 83.0726 cm^3
• Polarizability: 31.371292 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 5.387

Product Information

• Purity: 95%