[1-[(Z)-(carbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
Formula:C19H13N3O2Cl2S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[1-[(Z)-(carbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 2,4-dichlorobenzoate is not a drug-like molecule.
| MolName | [1-[(Z)-(carbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 2,4-dichlorobenzoate |
| MolecularFormula | C19H13N3O2Cl2S |
| Smiles | NC(N/N=C\c(c1ccccc1cc1)c1OC(c(ccc(Cl)c1)c1Cl)=O)=S |
| InChI | InChI=1S/C19H13Cl2N3O2S/c20-12-6-7-14(16(21)9-12)18(25)26-17-8-5-11-3-1-2-4-13(11)15(17)10-23-24-19(22)27/h1-10H,(H3,22,24,27) |
| InChIK | DPOSVTHWNUKAIX-UHFFFAOYSA-N |
| TotalMolweight | 418.303 |
| Molweight | 418.303 |
| MonoisotopicMass | 417.010551 |
| CLogP | 5.3689 |
| CLogS | -7.446 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 303.66 |
| Relative PSA | 0.29401 |
| PolarSurfaceArea | 108.8 |
| Druglikeness | 2.0627 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 2 |
| StereoCon |
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1 - [1-[(Z)-(carbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 2,4-dichlorobenzoate | 2 - [1-[(Z)-(carbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
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