1,3-Diethyl-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
Basic information
- CAS
443647-63-0- Standard SMILES
CCN1C(=O)C(=Cc2ccc(N3CCOCC3)o2)C(=O)N(CC)C1=S- InChIKey
INQWERVTCSNMJM-UHFFFAOYSA-N- Molecular formula
- C17H21N3O4S
- Average molar mass
- 363.4 g/mol
- Monoisotopic mass
- 363.12527733
Names & identifiers
- Preferred name
- 1,3-Diethyl-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
- IUPAC
- 1,3-diethyl-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
- English name
- 1,3-diethyl-5-{[5-(4-morpholinyl)-2-furyl]methylene}-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
- Molecular formula
- C17H21N3O4S
- Molecular weight
- 363.43
Names & synonyms
1,3-diethyl-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione443647-63-0MLS0003328451,3-Diethyl-5-(5-morpholin-4-yl-furan-2-ylmethylene)-2-thioxo-dihydro-pyrimidine-4,6-dioneSMR000436126cid_987600CHEMBL1496133BDBM52789DTXSID401331676HMS2791M21STL141023AKOS003194865
Show more names
4,6(1H,5H)-Pyrimidinedione, 1,3-diethyldihydro-5-[[5-(4-morpholinyl)-2-furanyl]methylene]-2-thioxo-
1,3-diethyl-5-{[5-(4-morpholinyl)-2-furyl]methylene}-2-thioxodihydro-4,6(1H,5H)-pyrimidinedioneAO-081/406715201,3-diethyl-5-[(5-morpholino-2-furyl)methylene]-2-thioxo-hexahydropyrimidine-4,6-quinone1,3-diethyl-5-((5-morpholinofuran-2-yl)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione1,3-diethyl-5-[[5-(4-morpholinyl)-2-furanyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione1,3-DIETHYL-5-{[5-(MORPHOLIN-4-YL)FURAN-2-YL]METHYLIDENE}-2-SULFANYLIDENE-1,3-DIAZINANE-4,6-DIONE1,3-diethyl-5-{[5-(morpholin-4-yl)furan-2-yl]methylidene}-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
Database identifiers
- CAS
443647-63-0
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 98.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 560
Experimental & physicochemical properties
Solubility1.1 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 515.6 · 515.6±60.0 °C(Predicted)
- Density
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- pka
- 2 · 2+-.0.20(Predicted)
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Compound notes
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