(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Formula:C19H16N2O4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is a drug-like molecule.
| MolName | (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione |
| MolecularFormula | C19H16N2O4S |
| Smiles | COc1cc(OC)c(/C=C(\C(NC(N2c3ccccc3)=S)=O)/C2=O)cc1 |
| InChI | InChI=1S/C19H16N2O4S/c1-24-14-9-8-12(16(11-14)25-2)10-15-17(22)20-19(26)21(18(15)23)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,20,22,26)/b15-10+ |
| InChIK | XKYWRUAWEOZAKH-XNTDXEJSSA-N |
| TotalMolweight | 368.412 |
| Molweight | 368.412 |
| MonoisotopicMass | 368.083078 |
| CLogP | 2.3759 |
| CLogS | -4.007 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 278.72 |
| Relative PSA | 0.31964 |
| PolarSurfaceArea | 99.96 |
| Druglikeness | 3.6479 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB; thio-amide/urea |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 2 |
| StereoCon |
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1 - (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione | 2 - (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
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