HuagongsheHuagongshe Chemistry Print Report · For research reference only
5-[(5-Bromo-2-hydroxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
5-(5-bromo-2-hydroxybenzylidene)-1-(3,4-dimethylphenyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
![5-[(5-Bromo-2-hydroxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione molecular structure](/img/chemical/178819848.png)
Identifiers & Physical Properties
| CAS No. | 312280-19-6 |
|---|---|
| Molecular formula | C19H15BrN2O3S |
| Average molar mass | 431.3 g/mol |
| SMILES | Cc1ccc(N2C(=O)C(=Cc3cc(Br)ccc3O)C(=O)NC2=S)cc1C |
| InChIKey | ZTYWHIBEBXJZFY-UHFFFAOYSA-N |
Chemical & Physical Properties
| XLogP | 4.4 |
|---|---|
| Topological polar surface area | 102 |
| Hydrogen bond donors | 2 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 2 |
| Heavy atoms | 26 |
| Formal charge | 0 |
| Complexity | 638 |
| Density | 1.653±0.10 g/cm3(Temp: 25 °CPress: 760 Torr)(predicted) |
| pKa (acidity coefficient) | 7.950±0.48(predicted) |