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

• ChemBase ID: 230022
• Molecular Formular: C10H11N3S2
• Molecular Mass: 237.34444
• Monoisotopic Mass: 237.03943937
• SMILES: s1c(nnc1S)Nc1cc(c(cc1)C)C
• Canonical SMILES: Sc1nnc(s1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C10H11N3S2/c1-6-3-4-8(5-7(6)2)11-9-12-13-10(14)15-9/h3-5H,1-2H3,(H,11,12)(H,13,14)
• InChIKey: RNCSODFVQZANEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02720739
• PubChem SID: 164285932
• PubChem CID: 2380517

CALCULATED PROPERTIES

• Acid pKa: 7.303475
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6702476
• LogD (pH = 7.4): 3.3446624
• Log P: 3.6767676
• Molar Refractivity: 66.9142 cm^3
• Polarizability: 24.577885 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 4.237

Product Information

• Purity: 95%