(Z)-N'-hydroxy-2-(thiomorpholin-4-yl)ethenimidamide dihydrochloride

• ChemBase ID: 260111
• Molecular Formular: C6H15Cl2N3OS
• Molecular Mass: 248.1738
• Monoisotopic Mass: 247.03128848
• SMILES: C(=N\O)(/CN1CCSCC1)\N.Cl.Cl
• Canonical SMILES: O/N=C(/CN1CCSCC1)\N.Cl.Cl
• InChI: InChI=1S/C6H13N3OS.2ClH/c7-6(8-10)5-9-1-3-11-4-2-9;;/h10H,1-5H2,(H2,7,8);2*1H
• InChIKey: PGJMXXBFPQSAAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-2-(thiomorpholin-4-yl)ethenimidamide dihydrochloride
• IUPAC Traditional name: (Z)-N'-hydroxy-2-(thiomorpholin-4-yl)ethenimidamide dihydrochloride
• Synonyms: N'-hydroxy-2-(thiomorpholin-4-yl)ethanimidamide dihydrochloride

Database IDs

• MDL Number: MFCD12197120
• PubChem SID: 164316021
• PubChem CID: 45791500

CALCULATED PROPERTIES

• Acid pKa: 11.002078
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.219692
• LogD (pH = 7.4): -1.4499509
• Log P: -0.71098465
• Molar Refractivity: 47.1988 cm^3
• Polarizability: 18.215248 Å^3
• Polar Surface Area: 61.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.384

Product Information

• Purity: 95%