N-(prop-2-en-1-yl)morpholine-4-carbothioamide

• ChemBase ID: 258845
• Molecular Formular: C8H14N2OS
• Molecular Mass: 186.27456
• Monoisotopic Mass: 186.08268408
• SMILES: C(=S)(N1CCOCC1)NCC=C
• Canonical SMILES: C=CCNC(=S)N1CCOCC1
• InChI: InChI=1S/C8H14N2OS/c1-2-3-9-8(12)10-4-6-11-7-5-10/h2H,1,3-7H2,(H,9,12)
• InChIKey: SMVCJRAAOKPLGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(prop-2-en-1-yl)morpholine-4-carbothioamide
• IUPAC Traditional name: N-(prop-2-en-1-yl)morpholine-4-carbothioamide
• Synonyms: N-(prop-2-en-1-yl)morpholine-4-carbothioamide

Database IDs

• MDL Number: MFCD00463798
• PubChem SID: 164314755
• PubChem CID: 1896320

CALCULATED PROPERTIES

• Acid pKa: 14.09047
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.709813
• LogD (pH = 7.4): 0.70981294
• Log P: 0.7098133
• Molar Refractivity: 54.0608 cm^3
• Polarizability: 20.895155 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 0.587

Product Information

• Purity: 95%