[1-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
Formula:C25H23N3O2Cl2S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
[1-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 2,4-dichlorobenzoate is not a drug-like molecule.
| MolName | [1-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 2,4-dichlorobenzoate |
| MolecularFormula | C25H23N3O2Cl2S |
| Smiles | O=C(c(ccc(Cl)c1)c1Cl)Oc1c(/C=N\NC(NC2CCCCC2)=S)c2ccccc2cc1 |
| InChI | InChI=1S/C25H23Cl2N3O2S/c26-17-11-12-20(22(27)14-17)24(31)32-23-13-10-16-6-4-5-9-19(16)21(23)15-28-30-25(33)29-18-7-2-1-3-8-18/h4-6,9-15,18H,1-3,7-8H2,(H2,29,30,33) |
| InChIK | NLKJIPQNBBGXRX-UHFFFAOYSA-N |
| TotalMolweight | 500.449 |
| Molweight | 500.449 |
| MonoisotopicMass | 499.088801 |
| CLogP | 7.2761 |
| CLogS | -8.936 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 374.4 |
| Relative PSA | 0.22829 |
| PolarSurfaceArea | 94.81 |
| Druglikeness | -2.535 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - [1-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 2,4-dichlorobenzoate | 2 - [1-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
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