Basic information
- CAS
665017-31-2- Standard SMILES
Cc1ccc(N2C(=O)C(=Cc3ccc(-c4ccccc4)o3)C(=O)NC2=S)cc1Cl- InChIKey
YYELPRIVNMLCRM-UHFFFAOYSA-N- Molecular formula
- C22H15ClN2O3S
- Average molar mass
- 422.9 g/mol
- Monoisotopic mass
- 422.0491912
Names & identifiers
- Preferred name
- 1-(3-Chloro-4-methylphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
- IUPAC
- 1-(3-chloro-4-methylphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
- English name
- 1-(3-chloro-4-methylphenyl)-5-[(5-phenyl-2-furyl)methylene]-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
- Molecular formula
- C22H15ClN2O3S
- Molecular weight
- 422.89
Names & synonyms
(5Z)-1-(3-chloro-4-methylphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione1-(3-chloro-4-methylphenyl)-5-[(5-phenyl-2-furyl)methylene]-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione4,6(1H,5H)-Pyrimidinedione, 1-(3-chloro-4-methylphenyl)dihydro-5-[(5-phenyl-2-furanyl)methylene]-2-thioxo-(5E)-1-(3-chloro-4-methylphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
Database identifiers
- CAS
665017-31-2- PubChem CID
- 1021319
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 94.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 706
Physicochemical properties
- Density
- 1.47 · 1.47±0.1 g/cm3(Predicted)
- pka
- 5.39 · 5.39±0.20(Predicted)
Chemistry & industry
Suppliers2 total
SPECS[email protected]
VITAS-BB—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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