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

• ChemBase ID: 239830
• Molecular Formular: C15H14N4OS3
• Molecular Mass: 362.49286
• Monoisotopic Mass: 362.03297409
• SMILES: s1c(nnc1SCC(=O)NN)SCc1c2c(ccc1)cccc2
• Canonical SMILES: NNC(=O)CSc1nnc(s1)SCc1cccc2c1cccc2
• InChI: InChI=1S/C15H14N4OS3/c16-17-13(20)9-22-15-19-18-14(23-15)21-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8-9,16H2,(H,17,20)
• InChIKey: WMQQYXXTWQIFLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364311
• PubChem SID: 164295740
• PubChem CID: 16637117

CALCULATED PROPERTIES

• Acid pKa: 11.197245
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0441945
• LogD (pH = 7.4): 3.0465348
• Log P: 3.0466292
• Molar Refractivity: 99.5041 cm^3
• Polarizability: 38.6546 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.749

Product Information

• Purity: 95%