[3-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
Formula:C15H11N3O2Cl2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[3-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate is a drug-like molecule.
| MolName | [3-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate |
| MolecularFormula | C15H11N3O2Cl2S |
| Smiles | NC(N/N=C\c1cccc(OC(c(ccc(Cl)c2)c2Cl)=O)c1)=S |
| InChI | InChI=1S/C15H11Cl2N3O2S/c16-10-4-5-12(13(17)7-10)14(21)22-11-3-1-2-9(6-11)8-19-20-15(18)23/h1-8H,(H3,18,20,23) |
| InChIK | CIOASUBFRQHZBD-UHFFFAOYSA-N |
| TotalMolweight | 368.243 |
| Molweight | 368.243 |
| MonoisotopicMass | 366.994901 |
| CLogP | 4.1745 |
| CLogS | -5.84 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 269.06 |
| Relative PSA | 0.33182 |
| PolarSurfaceArea | 108.8 |
| Druglikeness | 2.0627 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| StereoCon |
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1 - [3-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate | 2 - [3-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
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