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

• ChemBase ID: 230196
• Molecular Formular: C10H11N3OS2
• Molecular Mass: 253.34384
• Monoisotopic Mass: 253.03435399
• SMILES: s1c(nnc1S)Nc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)Nc1nnc(s1)S
• InChI: InChI=1S/C10H11N3OS2/c1-2-14-8-5-3-7(4-6-8)11-9-12-13-10(15)16-9/h3-6H,2H2,1H3,(H,11,12)(H,13,15)
• InChIKey: DAVVZTNEMMMGOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 68161-60-4
• MDL Number: MFCD02956713
• PubChem SID: 164286106
• PubChem CID: 3721677

CALCULATED PROPERTIES

• Acid pKa: 6.8390017
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8303514
• LogD (pH = 7.4): 2.2381473
• Log P: 2.8490615
• Molar Refractivity: 68.0436 cm^3
• Polarizability: 25.429422 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 3.745

Product Information

• Purity: 95%