2-{[(hydrazinecarbonyl)methyl]sulfanyl}-N-phenylacetamide

• ChemBase ID: 55926
• Molecular Formular: C10H13N3O2S
• Molecular Mass: 239.29412
• Monoisotopic Mass: 239.07284767
• SMILES: C(=O)(NN)CSCC(=O)Nc1ccccc1
• Canonical SMILES: NNC(=O)CSCC(=O)Nc1ccccc1
• InChI: InChI=1S/C10H13N3O2S/c11-13-10(15)7-16-6-9(14)12-8-4-2-1-3-5-8/h1-5H,6-7,11H2,(H,12,14)(H,13,15)
• InChIKey: JMXILJDBUHDEGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(hydrazinecarbonyl)methyl]sulfanyl}-N-phenylacetamide
• IUPAC Traditional name: 2-{[(hydrazinecarbonyl)methyl]sulfanyl}-N-phenylacetamide
• Synonyms: 2-[(2-Hydrazino-2-oxoethyl)thio]-N-phenylacetamide

Database IDs

• MDL Number: MFCD01763964
• PubChem SID: 162060689
• PubChem CID: 2822653

CALCULATED PROPERTIES

• Acid pKa: 12.405915
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.1146738
• LogD (pH = 7.4): -0.11227279
• Log P: -0.11223808
• Molar Refractivity: 65.9397 cm^3
• Polarizability: 24.61199 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false