[3-[(Z)-[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 4-chlorobenzoate
Formula:C21H15N3O2ClFS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
[3-[(Z)-[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 4-chlorobenzoate is not a drug-like molecule.
| MolName | [3-[(Z)-[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 4-chlorobenzoate |
| MolecularFormula | C21H15N3O2ClFS |
| Smiles | O=C(c(cc1)ccc1Cl)Oc1cc(/C=N\NC(Nc(cc2)ccc2F)=S)ccc1 |
| InChI | InChI=1S/C21H15ClFN3O2S/c22-16-6-4-15(5-7-16)20(27)28-19-3-1-2-14(12-19)13-24-26-21(29)25-18-10-8-17(23)9-11-18/h1-13H,(H2,25,26,29) |
| InChIK | YVYBPIUTLHNFLL-UHFFFAOYSA-N |
| TotalMolweight | 427.886 |
| Molweight | 427.886 |
| MonoisotopicMass | 427.055752 |
| CLogP | 5.7295 |
| CLogS | -6.841 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 322.69 |
| Relative PSA | 0.26487 |
| PolarSurfaceArea | 94.81 |
| Druglikeness | 0.74473 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.68966 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| StereoCon |
Click to Load Molecule:
1 - [3-[(Z)-[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 4-chlorobenzoate | 2 - [3-[(Z)-[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 4-chlorobenzoate
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