2-({5-[(4-methylphenyl)amino]-1,3,4-thiadiazol-2-yl}sulfanyl)acetohydrazide

• ChemBase ID: 231120
• Molecular Formular: C11H13N5OS2
• Molecular Mass: 295.38382
• Monoisotopic Mass: 295.05615206
• SMILES: s1c(nnc1SCC(=O)NN)Nc1ccc(cc1)C
• Canonical SMILES: NNC(=O)CSc1nnc(s1)Nc1ccc(cc1)C
• InChI: InChI=1S/C11H13N5OS2/c1-7-2-4-8(5-3-7)13-10-15-16-11(19-10)18-6-9(17)14-12/h2-5H,6,12H2,1H3,(H,13,15)(H,14,17)
• InChIKey: PHMWWNWFWWVWHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5-[(4-methylphenyl)amino]-1,3,4-thiadiazol-2-yl}sulfanyl)acetohydrazide
• IUPAC Traditional name: 2-({5-[(4-methylphenyl)amino]-1,3,4-thiadiazol-2-yl}sulfanyl)acetohydrazide
• Synonyms: (5-p-Tolylamino-[1,3,4]thiadiazol-2-ylsulfanyl)-acetic acid hydrazide

Database IDs

• CAS Number: 52494-24-3
• MDL Number: MFCD03956503
• PubChem SID: 164287030
• PubChem CID: 2389201

CALCULATED PROPERTIES

• Acid pKa: 10.602761
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7591506
• LogD (pH = 7.4): 1.7612933
• Log P: 1.7615873
• Molar Refractivity: 79.1606 cm^3
• Polarizability: 29.185171 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.485

Product Information

• Purity: 95%