1-[2,2-dichloro-1-(thiomorpholin-4-yl)ethylidene]-3-(5-methyl-1,2-oxazol-3-yl)urea

• ChemBase ID: 81318
• Molecular Formular: C11H14Cl2N4O2S
• Molecular Mass: 337.22546
• Monoisotopic Mass: 336.02145207
• SMILES: N(=C(\N1CCSCC1)/C(Cl)Cl)/C(=O)Nc1noc(c1)C
• Canonical SMILES: ClC(/C(=N\C(=O)Nc1noc(c1)C)/N1CCSCC1)Cl
• InChI: InChI=1S/C11H14Cl2N4O2S/c1-7-6-8(16-19-7)14-11(18)15-10(9(12)13)17-2-4-20-5-3-17/h6,9H,2-5H2,1H3,(H,14,16,18)
• InChIKey: JFZOYIBSPDSAJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2,2-dichloro-1-(thiomorpholin-4-yl)ethylidene]-3-(5-methyl-1,2-oxazol-3-yl)urea
• IUPAC Traditional name: 1-[2,2-dichloro-1-(thiomorpholin-4-yl)ethylidene]-3-(5-methyl-1,2-oxazol-3-yl)urea
• Synonyms: N-[2,2-dichloro-1-(1,4-thiazinan-4-yl)ethylidene]-N'-(5-methylisoxazol-3-yl)urea

Database IDs

• MDL Number: MFCD00104022
• PubChem SID: 162068437
• PubChem CID: 5708795

CALCULATED PROPERTIES

• Acid pKa: 9.980177
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8245667
• LogD (pH = 7.4): 1.8234972
• Log P: 1.8245807
• Molar Refractivity: 83.4532 cm^3
• Polarizability: 30.251926 Å^3
• Polar Surface Area: 70.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true