3-(morpholin-4-yl)-3-oxopropanethioamide

• ChemBase ID: 249483
• Molecular Formular: C7H12N2O2S
• Molecular Mass: 188.24738
• Monoisotopic Mass: 188.06194863
• SMILES: C(=O)(CC(=S)N)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)CC(=S)N
• InChI: InChI=1S/C7H12N2O2S/c8-6(12)5-7(10)9-1-3-11-4-2-9/h1-5H2,(H2,8,12)
• InChIKey: WNKGERRTWOSDEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholin-4-yl)-3-oxopropanethioamide
• IUPAC Traditional name: 3-(morpholin-4-yl)-3-oxopropanethioamide
• Synonyms: 3-morpholin-4-yl-3-oxopropanethioamide

Database IDs

• CAS Number: 89984-45-2
• MDL Number: MFCD06244880
• PubChem SID: 164305393
• PubChem CID: 1493878

CALCULATED PROPERTIES

• Acid pKa: 11.670003
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8264927
• LogD (pH = 7.4): -0.8264872
• Log P: -0.82628125
• Molar Refractivity: 49.491 cm^3
• Polarizability: 19.383392 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): -0.776

Product Information

• Purity: 95%