2-(morpholin-4-yl)ethanethioamide

• ChemBase ID: 271712
• Molecular Formular: C6H12N2OS
• Molecular Mass: 160.23728
• Monoisotopic Mass: 160.06703401
• SMILES: N1(CC(=S)N)CCOCC1
• Canonical SMILES: NC(=S)CN1CCOCC1
• InChI: InChI=1S/C6H12N2OS/c7-6(10)5-8-1-3-9-4-2-8/h1-5H2,(H2,7,10)
• InChIKey: YGGSOGJTEGANMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)ethanethioamide
• IUPAC Traditional name: 2-(morpholin-4-yl)ethanethioamide
• Synonyms: 2-(morpholin-4-yl)ethanethioamide

Database IDs

• MDL Number: MFCD09948450
• PubChem SID: 164327622
• PubChem CID: 3847634

CALCULATED PROPERTIES

• Acid pKa: 12.019737
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3868167
• LogD (pH = 7.4): -0.78142
• Log P: -0.4674207
• Molar Refractivity: 44.9603 cm^3
• Polarizability: 17.840137 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): -0.244

Product Information

• Purity: 95%