ethyl N-(morpholine-4-carbothioyl)carbamate

• ChemBase ID: 57930
• Molecular Formular: C8H14N2O3S
• Molecular Mass: 218.27336
• Monoisotopic Mass: 218.07251332
• SMILES: C(=S)(NC(=O)OCC)N1CCOCC1
• Canonical SMILES: CCOC(=O)NC(=S)N1CCOCC1
• InChI: InChI=1S/C8H14N2O3S/c1-2-13-8(11)9-7(14)10-3-5-12-6-4-10/h2-6H2,1H3,(H,9,11,14)
• InChIKey: GJSLGIVNGKJHRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-(morpholine-4-carbothioyl)carbamate
• IUPAC Traditional name: ethyl N-(morpholine-4-carbothioyl)carbamate
• Synonyms: Ethyl (morpholin-4-ylcarbonothioyl)carbamate

Database IDs

• MDL Number: MFCD01570695
• PubChem SID: 162062693
• PubChem CID: 2824559

CALCULATED PROPERTIES

• Acid pKa: 8.574371
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7192331
• LogD (pH = 7.4): 0.6917896
• Log P: 0.7195948
• Molar Refractivity: 55.9395 cm^3
• Polarizability: 21.949009 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false