N-[(Z)-(4-nitrophenyl)methylideneamino]-1,3-dithiane-2-carboxamide
Formula:C12H13N3O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(4-nitrophenyl)methylideneamino]-1,3-dithiane-2-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-(4-nitrophenyl)methylideneamino]-1,3-dithiane-2-carboxamide |
| MolecularFormula | C12H13N3O3S2 |
| Smiles | [O-][N+](c1ccc(/C=N\NC(C2SCCCS2)=O)cc1)=O |
| InChI | InChI=1S/C12H13N3O3S2/c16-11(12-19-6-1-7-20-12)14-13-8-9-2-4-10(5-3-9)15(17)18/h2-5,8,12H,1,6-7H2,(H,14,16) |
| InChIK | ARNSPSOGNKTJRX-UHFFFAOYSA-N |
| TotalMolweight | 311.385 |
| Molweight | 311.385 |
| MonoisotopicMass | 311.039832 |
| CLogP | 1.4804 |
| CLogS | -3.937 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 226.16 |
| Relative PSA | 0.4484 |
| PolarSurfaceArea | 137.88 |
| Druglikeness | 0.054012 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.7 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-(4-nitrophenyl)methylideneamino]-1,3-dithiane-2-carboxamide | 2 - N-[(Z)-(4-nitrophenyl)methylideneamino]-1,3-dithiane-2-carboxamide
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