2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(thiolan-3-yl)acetamide

• ChemBase ID: 245396
• Molecular Formular: C8H15N3O2S
• Molecular Mass: 217.2886
• Monoisotopic Mass: 217.08849774
• SMILES: C(=O)(C/C(=N/O)/N)N(C1CCSC1)C
• Canonical SMILES: O/N=C(/CC(=O)N(C1CSCC1)C)\N
• InChI: InChI=1S/C8H15N3O2S/c1-11(6-2-3-14-5-6)8(12)4-7(9)10-13/h6,13H,2-5H2,1H3,(H2,9,10)
• InChIKey: MWSSGHGBDKEXHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(thiolan-3-yl)acetamide
• IUPAC Traditional name: 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(thiolan-3-yl)acetamide
• Synonyms: 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(thiolan-3-yl)acetamide

Database IDs

• MDL Number: MFCD11634316
• PubChem SID: 164301306
• PubChem CID: 43297016

CALCULATED PROPERTIES

• Acid pKa: 10.415587
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.81567216
• LogD (pH = 7.4): -0.7949486
• Log P: -0.79421085
• Molar Refractivity: 56.1111 cm^3
• Polarizability: 21.62144 Å^3
• Polar Surface Area: 78.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.014

Product Information

• Purity: 95%