1-(4-chlorophenyl)-5-{[4-(2-furoyl)-1-piperazinyl]methylene}-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
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Basic information
- CAS
1164478-00-5- Standard SMILES
O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/N1CCN(C(=O)c2ccco2)CC1- InChIKey
SPOFXIYIXFIGFA-NTCAYCPXSA-N- Molecular formula
- C20H17ClN4O4S
- Average molar mass
- 444.9 g/mol
- Monoisotopic mass
- 444.0659039
Names & identifiers
- Preferred name
- 1-(4-chlorophenyl)-5-{[4-(2-furoyl)-1-piperazinyl]methylene}-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
- IUPAC
- (5E)-1-(4-chlorophenyl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
- English name
- 1-(4-chlorophenyl)-5-{[4-(2-furoyl)-1-piperazinyl]methylene}-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
- Molecular formula
- C20H17ClN4O4S
- Molecular weight
- 444.89
Names & synonyms
1-(4-chlorophenyl)-5-{[4-(2-furoyl)-1-piperazinyl]methylene}-2-thioxodihydro-4,6(1H,5H)-pyrimidinedioneSMR000161236MLS000546008CHEMBL1562008HMS2168O11STL368106AKOS005133428(5E)-1-(4-chlorophenyl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dioneAO-081/41683966(5E)-1-(4-chlorophenyl)-5-{[4-(furan-2-ylcarbonyl)piperazin-1-yl]methylidene}-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
Database identifiers
- CAS
1164478-00-5- PubChem CID
- 982199
- ChEMBL
CHEMBL1562008
Properties
Computed structural propertiesFilling in
- XLogP
- 2.5
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 760
Physicochemical properties
- Density
- 1.562 · 1.562±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 8.66 · 8.660±0.20(predicted)
Related reactions
0 records
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Compound notes
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