[4-[(Z)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
Formula:C21H14N3O2Cl3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
[4-[(Z)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is not a drug-like molecule.
| MolName | [4-[(Z)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate |
| MolecularFormula | C21H14N3O2Cl3S |
| Smiles | O=C(c(ccc(Cl)c1)c1Cl)Oc1ccc(/C=N\NC(Nc2cc(Cl)ccc2)=S)cc1 |
| InChI | InChI=1S/C21H14Cl3N3O2S/c22-14-2-1-3-16(10-14)26-21(30)27-25-12-13-4-7-17(8-5-13)29-20(28)18-9-6-15(23)11-19(18)24/h1-12H,(H2,26,27,30) |
| InChIK | MEBYPASJERDFAN-UHFFFAOYSA-N |
| TotalMolweight | 478.786 |
| Molweight | 478.786 |
| MonoisotopicMass | 476.987228 |
| CLogP | 6.8407 |
| CLogS | -7.999 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 347.18 |
| Relative PSA | 0.24618 |
| PolarSurfaceArea | 94.81 |
| Druglikeness | 2.0847 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - [4-[(Z)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate | 2 - [4-[(Z)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
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