morpholine-4-carbothioamide

• ChemBase ID: 52513
• Molecular Formular: C5H10N2OS
• Molecular Mass: 146.2107
• Monoisotopic Mass: 146.05138395
• SMILES: N1(CCOCC1)C(=S)N
• Canonical SMILES: NC(=S)N1CCOCC1
• InChI: InChI=1S/C5H10N2OS/c6-5(9)7-1-3-8-4-2-7/h1-4H2,(H2,6,9)
• InChIKey: GSLBUBZXFUYMSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: morpholine-4-carbothioamide
• IUPAC Traditional name: morpholine-4-carbothioamide
• Synonyms: 4-Morpholinethiocarboxamide; Morpholine-4-carbothioic acid amide; morpholine-4-carbothioamide

Database IDs

• CAS Number: 14294-10-1
• MDL Number: MFCD00178434
• PubChem SID: 162057276
• PubChem CID: 2393544

CALCULATED PROPERTIES

• Acid pKa: 14.714322
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.24511269
• LogD (pH = 7.4): -0.24511266
• Log P: -0.2451126
• Molar Refractivity: 40.0014 cm^3
• Polarizability: 15.61418 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C; 169-170°C
• Hydrophobicity(logP): -0.548

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%