(5E)-1-(4-chlorophenyl)-5-[(3-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
Formula:C17H10N2O2ClIS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
(5E)-1-(4-chlorophenyl)-5-[(3-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is a drug-like molecule.
| MolName | (5E)-1-(4-chlorophenyl)-5-[(3-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione |
| MolecularFormula | C17H10N2O2ClIS |
| Smiles | O=C(/C(/C(N1c(cc2)ccc2Cl)=O)=C\c2cccc(I)c2)NC1=S |
| InChI | InChI=1S/C17H10ClIN2O2S/c18-11-4-6-13(7-5-11)21-16(23)14(15(22)20-17(21)24)9-10-2-1-3-12(19)8-10/h1-9H,(H,20,22,24) |
| InChIK | MZUHYIFPXBUSBS-UHFFFAOYSA-N |
| TotalMolweight | 468.697 |
| Molweight | 468.697 |
| MonoisotopicMass | 467.919623 |
| CLogP | 3.559 |
| CLogS | -5.723 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 275.9 |
| Relative PSA | 0.25042 |
| PolarSurfaceArea | 81.5 |
| Druglikeness | 4.1161 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB; thio-amide/urea |
| Shape Index | 0.54167 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 2 |
| StereoCon |
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1 - (5E)-1-(4-chlorophenyl)-5-[(3-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione | 2 - (5E)-1-(4-chlorophenyl)-5-[(3-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
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