[4-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-tert-butylbenzoate
Formula:C25H25N3O2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
[4-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-tert-butylbenzoate is not a drug-like molecule.
| MolName | [4-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-tert-butylbenzoate |
| MolecularFormula | C25H25N3O2S |
| Smiles | CC(C)(C)c(cc1)ccc1C(Oc1ccc(/C=N\NC(Nc2ccccc2)=S)cc1)=O |
| InChI | InChI=1S/C25H25N3O2S/c1-25(2,3)20-13-11-19(12-14-20)23(29)30-22-15-9-18(10-16-22)17-26-28-24(31)27-21-7-5-4-6-8-21/h4-17H,1-3H3,(H2,27,28,31) |
| InChIK | ZBAQJLCOJTVOJR-UHFFFAOYSA-N |
| TotalMolweight | 431.559 |
| Molweight | 431.559 |
| MonoisotopicMass | 431.166747 |
| CLogP | 6.6046 |
| CLogS | -6.951 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 348.11 |
| Relative PSA | 0.24553 |
| PolarSurfaceArea | 94.81 |
| Druglikeness | -1.0555 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.67742 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 8 |
| StereoCon |
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1 - [4-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-tert-butylbenzoate | 2 - [4-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-tert-butylbenzoate
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