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

• ChemBase ID: 239828
• Molecular Formular: C12H14N4OS3
• Molecular Mass: 326.46076
• Monoisotopic Mass: 326.03297409
• SMILES: s1c(nnc1SCc1ccc(cc1)C)SCC(=O)NN
• Canonical SMILES: NNC(=O)CSc1nnc(s1)SCc1ccc(cc1)C
• InChI: InChI=1S/C12H14N4OS3/c1-8-2-4-9(5-3-8)6-18-11-15-16-12(20-11)19-7-10(17)14-13/h2-5H,6-7,13H2,1H3,(H,14,17)
• InChIKey: TTWNZFITUVDXDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-{[(4-methylphenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)sulfanyl]acetohydrazide
• IUPAC Traditional name: 2-[(5-{[(4-methylphenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)sulfanyl]acetohydrazide
• Synonyms: 2-[(5-{[(4-methylphenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)sulfanyl]acetohydrazide

Database IDs

• MDL Number: MFCD07364310
• PubChem SID: 164295738
• PubChem CID: 16637116

CALCULATED PROPERTIES

• Acid pKa: 11.123447
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5681386
• LogD (pH = 7.4): 2.5704677
• Log P: 2.5705738
• Molar Refractivity: 88.0951 cm^3
• Polarizability: 32.95434 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.074

Product Information

• Purity: 95%