HuagongsheHuagongshe Chemistry Print Report · For research reference only
5-(1,3-Benzodioxol-5-ylmethylidene)-3-(4-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
5-(1,3-benzodioxol-5-ylmethylene)-3-(4-methoxyphenyl)-2-thioxo-4-imidazolidinone
Identifiers & Physical Properties
| CAS No. | 431070-52-9 |
|---|---|
| Molecular formula | C18H14N2O4S |
| Average molar mass | 354.4 g/mol |
| SMILES | COc1ccc(N2C(=O)C(=Cc3ccc4c(c3)OCO4)NC2=S)cc1 |
| InChIKey | ORNKEEYCFFZAEN-UHFFFAOYSA-N |
Chemical & Physical Properties
| XLogP | 3.2 |
|---|---|
| Topological polar surface area | 92.1 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 5 |
| Rotatable bonds | 3 |
| Heavy atoms | 25 |
| Formal charge | 0 |
| Complexity | 573 |
| Boiling point | 521.961±60.00 °C(Press: 760.00 Torr)(predicted) |
| Density | 1.494±0.10 g/cm3(Temp: 25 °CPress: 760 Torr)(predicted) |
| pKa (acidity coefficient) | 10.426±0.20(predicted) |