2-[(3-bromophenyl)methylsulfanyl]-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]acetamide
Formula:C18H16N3O2BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-[(3-bromophenyl)methylsulfanyl]-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-[(3-bromophenyl)methylsulfanyl]-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]acetamide |
| MolecularFormula | C18H16N3O2BrS |
| Smiles | N#CCOc1ccc(/C=N\NC(CSCc2cccc(Br)c2)=O)cc1 |
| InChI | InChI=1S/C18H16BrN3O2S/c19-16-3-1-2-15(10-16)12-25-13-18(23)22-21-11-14-4-6-17(7-5-14)24-9-8-20/h1-7,10-11H,9,12-13H2,(H,22,23) |
| InChIK | DTDKLOQWTPBKGO-UHFFFAOYSA-N |
| TotalMolweight | 418.314 |
| Molweight | 418.314 |
| MonoisotopicMass | 417.014658 |
| CLogP | 3.6983 |
| CLogS | -5.807 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 296.1 |
| Relative PSA | 0.26025 |
| PolarSurfaceArea | 99.78 |
| Druglikeness | -1.7203 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.76 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 8 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - 2-[(3-bromophenyl)methylsulfanyl]-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]acetamide | 2 - 2-[(3-bromophenyl)methylsulfanyl]-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]acetamide
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