benzyl 2-carbamothioylmorpholine-4-carboxylate

• ChemBase ID: 283379
• Molecular Formular: C13H16N2O3S
• Molecular Mass: 280.34274
• Monoisotopic Mass: 280.08816338
• SMILES: N1(C(=O)OCc2ccccc2)CC(C(=S)N)OCC1
• Canonical SMILES: NC(=S)C1OCCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H16N2O3S/c14-12(19)11-8-15(6-7-17-11)13(16)18-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H2,14,19)
• InChIKey: RPVABHATHZCRFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-carbamothioylmorpholine-4-carboxylate
• IUPAC Traditional name: benzyl 2-carbamothioylmorpholine-4-carboxylate
• Synonyms: benzyl 2-carbamothioylmorpholine-4-carboxylate

Database IDs

• MDL Number: MFCD20501992
• PubChem SID: 180668910
• PubChem CID: 54595747

CALCULATED PROPERTIES

• Acid pKa: 10.649864
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3127911
• LogD (pH = 7.4): 1.3130088
• Log P: 1.3151941
• Molar Refractivity: 75.213 cm^3
• Polarizability: 29.656378 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 1.892

Product Information

• Purity: 95%