[2-[(Z)-(benzenesulfonylhydrazinylidene)methyl]cyclohexen-1-yl] thiocyanate
Formula:C14H15N3O2S2
Mutagenic:high
Tumorigenic:low
Reproductive Effective:low
[2-[(Z)-(benzenesulfonylhydrazinylidene)methyl]cyclohexen-1-yl] thiocyanate is a drug-like molecule.
| MolName | [2-[(Z)-(benzenesulfonylhydrazinylidene)methyl]cyclohexen-1-yl] thiocyanate |
| MolecularFormula | C14H15N3O2S2 |
| Smiles | N#CSC(CCCC1)=C1/C=N\NS(c1ccccc1)(=O)=O |
| InChI | InChI=1S/C14H15N3O2S2/c15-11-20-14-9-5-4-6-12(14)10-16-17-21(18,19)13-7-2-1-3-8-13/h1-3,7-8,10,17H,4-6,9H2 |
| InChIK | FBYTYZTVQXUUJH-UHFFFAOYSA-N |
| TotalMolweight | 321.424 |
| Molweight | 321.424 |
| MonoisotopicMass | 321.060567 |
| CLogP | 1.8322 |
| CLogS | -2.156 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 241.72 |
| Relative PSA | 0.34172 |
| PolarSurfaceArea | 116 |
| Druglikeness | -12.762 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | low |
| Irritant | low |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| Symmetricatoms | 3 |
| StereoCon |
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1 - [2-[(Z)-(benzenesulfonylhydrazinylidene)methyl]cyclohexen-1-yl] thiocyanate | 2 - [2-[(Z)-(benzenesulfonylhydrazinylidene)methyl]cyclohexen-1-yl] thiocyanate
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