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

• ChemBase ID: 230104
• Molecular Formular: C10H11N3OS2
• Molecular Mass: 253.34384
• Monoisotopic Mass: 253.03435399
• SMILES: c1(sc(nn1)S)Nc1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1Nc1nnc(s1)S)C
• InChI: InChI=1S/C10H11N3OS2/c1-6-3-4-8(14-2)7(5-6)11-9-12-13-10(15)16-9/h3-5H,1-2H3,(H,11,12)(H,13,15)
• InChIKey: CAKSBWQTZZGWDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03152703
• PubChem SID: 164286014
• PubChem CID: 2345426

CALCULATED PROPERTIES

• Acid pKa: 7.104825
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9954202
• LogD (pH = 7.4): 2.563313
• Log P: 3.005675
• Molar Refractivity: 68.3362 cm^3
• Polarizability: 25.356752 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 2.131

Product Information

• Purity: 95%