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

• ChemBase ID: 250779
• Molecular Formular: C9H8ClN3S2
• Molecular Mass: 257.76292
• Monoisotopic Mass: 256.98481695
• SMILES: s1c(nnc1S)Nc1cc(c(cc1)C)Cl
• Canonical SMILES: Sc1nnc(s1)Nc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C9H8ClN3S2/c1-5-2-3-6(4-7(5)10)11-8-12-13-9(14)15-8/h2-4H,1H3,(H,11,12)(H,13,14)
• InChIKey: HCXHURYLLKFBLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08271792
• PubChem SID: 164306689
• PubChem CID: 7131482

CALCULATED PROPERTIES

• Acid pKa: 6.768284
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7454607
• LogD (pH = 7.4): 3.1091764
• Log P: 3.767391
• Molar Refractivity: 66.6778 cm^3
• Polarizability: 24.72738 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 3.043

Product Information

• Purity: 95%