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

• ChemBase ID: 230240
• Molecular Formular: C9H9N3OS2
• Molecular Mass: 239.31726
• Monoisotopic Mass: 239.01870392
• SMILES: s1c(nnc1S)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Nc1nnc(s1)S
• InChI: InChI=1S/C9H9N3OS2/c1-13-7-4-2-6(3-5-7)10-8-11-12-9(14)15-8/h2-5H,1H3,(H,10,11)(H,12,14)
• InChIKey: JMXNPVYGYAIQJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 37844-24-9
• MDL Number: MFCD02253627
• PubChem SID: 164286150
• PubChem CID: 716542

CALCULATED PROPERTIES

• Acid pKa: 6.8401456
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4735916
• LogD (pH = 7.4): 1.8820992
• Log P: 2.4922535
• Molar Refractivity: 63.295 cm^3
• Polarizability: 23.597258 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 3.216

Product Information

• Purity: 95%