[4-bromo-2-[(Z)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 4-chlorobenzoate
Formula:C21H14N3O2BrCl2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
[4-bromo-2-[(Z)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 4-chlorobenzoate is not a drug-like molecule.
| MolName | [4-bromo-2-[(Z)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 4-chlorobenzoate |
| MolecularFormula | C21H14N3O2BrCl2S |
| Smiles | O=C(c(cc1)ccc1Cl)Oc(cc1)c(/C=N\NC(Nc2cc(Cl)ccc2)=S)cc1Br |
| InChI | InChI=1S/C21H14BrCl2N3O2S/c22-15-6-9-19(29-20(28)13-4-7-16(23)8-5-13)14(10-15)12-25-27-21(30)26-18-3-1-2-17(24)11-18/h1-12H,(H2,26,27,30) |
| InChIK | KTDUTLZOOCTKOF-UHFFFAOYSA-N |
| TotalMolweight | 523.237 |
| Molweight | 523.237 |
| MonoisotopicMass | 520.936712 |
| CLogP | 6.9599 |
| CLogS | -8.097 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 350.39 |
| Relative PSA | 0.24393 |
| PolarSurfaceArea | 94.81 |
| Druglikeness | 0.29473 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.6 |
| 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-bromo-2-[(Z)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 4-chlorobenzoate | 2 - [4-bromo-2-[(Z)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 4-chlorobenzoate
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