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

• ChemBase ID: 230323
• Molecular Formular: C10H11N3S2
• Molecular Mass: 237.34444
• Monoisotopic Mass: 237.03943937
• SMILES: c1(sc(nn1)S)Nc1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)Nc1nnc(s1)S
• InChI: InChI=1S/C10H11N3S2/c1-6-3-4-8(7(2)5-6)11-9-12-13-10(14)15-9/h3-5H,1-2H3,(H,11,12)(H,13,14)
• InChIKey: OAVVZALYHPMJPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00178431
• PubChem SID: 164286233
• PubChem CID: 696254

CALCULATED PROPERTIES

• Acid pKa: 7.3055305
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.670278
• LogD (pH = 7.4): 3.3457117
• Log P: 3.6767676
• Molar Refractivity: 66.9142 cm^3
• Polarizability: 24.578167 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 4.287

Product Information

• Purity: 95%