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

• ChemBase ID: 233949
• Molecular Formular: C12H15N3O2S2
• Molecular Mass: 297.3964
• Monoisotopic Mass: 297.06056874
• SMILES: s1c(nnc1NCCc1cc(c(cc1)OC)OC)S
• Canonical SMILES: COc1cc(CCNc2nnc(s2)S)ccc1OC
• InChI: InChI=1S/C12H15N3O2S2/c1-16-9-4-3-8(7-10(9)17-2)5-6-13-11-14-15-12(18)19-11/h3-4,7H,5-6H2,1-2H3,(H,13,14)(H,15,18)
• InChIKey: UUAYOJOLFNRHJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05261229
• PubChem SID: 164289859
• PubChem CID: 2427282

CALCULATED PROPERTIES

• Acid pKa: 6.97927
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3669355
• LogD (pH = 7.4): 1.860996
• Log P: 2.380569
• Molar Refractivity: 80.8334 cm^3
• Polarizability: 29.731537 Å^3
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.305

Product Information

• Purity: 95%