2-(pyrrolidine-1-carbothioylsulfanyl)acetohydrazide

• ChemBase ID: 248309
• Molecular Formular: C7H13N3OS2
• Molecular Mass: 219.32762
• Monoisotopic Mass: 219.05000405
• SMILES: C(=S)(N1CCCC1)SCC(=O)NN
• Canonical SMILES: NNC(=O)CSC(=S)N1CCCC1
• InChI: InChI=1S/C7H13N3OS2/c8-9-6(11)5-13-7(12)10-3-1-2-4-10/h1-5,8H2,(H,9,11)
• InChIKey: LHVLZHBELGCQAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidine-1-carbothioylsulfanyl)acetohydrazide
• IUPAC Traditional name: 2-(pyrrolidine-1-carbothioylsulfanyl)acetohydrazide
• Synonyms: 2-hydrazino-2-oxoethyl pyrrolidine-1-carbodithioate

Database IDs

• MDL Number: MFCD02676596
• PubChem SID: 164304219
• PubChem CID: 853106

CALCULATED PROPERTIES

• Acid pKa: 12.907395
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.14745083
• LogD (pH = 7.4): 0.14985065
• Log P: 0.1498826
• Molar Refractivity: 60.249 cm^3
• Polarizability: 23.201412 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.023

Product Information

• Purity: 95%