[4-bromo-2-[(Z)-[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 4-chlorobenzoate
Formula:C21H14N3O2BrClFS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
[4-bromo-2-[(Z)-[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 4-chlorobenzoate is not a drug-like molecule.
| MolName | [4-bromo-2-[(Z)-[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 4-chlorobenzoate |
| MolecularFormula | C21H14N3O2BrClFS |
| Smiles | O=C(c(cc1)ccc1Cl)Oc(cc1)c(/C=N\NC(Nc(cc2)ccc2F)=S)cc1Br |
| InChI | InChI=1S/C21H14BrClFN3O2S/c22-15-3-10-19(29-20(28)13-1-4-16(23)5-2-13)14(11-15)12-25-27-21(30)26-18-8-6-17(24)7-9-18/h1-12H,(H2,26,27,30) |
| InChIK | VSNHNFVRBZFCLK-UHFFFAOYSA-N |
| TotalMolweight | 506.782 |
| Molweight | 506.782 |
| MonoisotopicMass | 504.966263 |
| CLogP | 6.4547 |
| CLogS | -7.675 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 341.32 |
| Relative PSA | 0.25041 |
| PolarSurfaceArea | 94.81 |
| Druglikeness | -1.0453 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.63333 |
| 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 | 4 |
| StereoCon |
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1 - [4-bromo-2-[(Z)-[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 4-chlorobenzoate | 2 - [4-bromo-2-[(Z)-[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 4-chlorobenzoate
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