[4-[(Z)-[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 2-bromobenzoate
Formula:C21H15N3O2BrFS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
[4-[(Z)-[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 2-bromobenzoate is not a drug-like molecule.
| MolName | [4-[(Z)-[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 2-bromobenzoate |
| MolecularFormula | C21H15N3O2BrFS |
| Smiles | O=C(c(cccc1)c1Br)Oc1ccc(/C=N\NC(Nc(cc2)ccc2F)=S)cc1 |
| InChI | InChI=1S/C21H15BrFN3O2S/c22-19-4-2-1-3-18(19)20(27)28-17-11-5-14(6-12-17)13-24-26-21(29)25-16-9-7-15(23)8-10-16/h1-13H,(H2,25,26,29) |
| InChIK | SPSVDNMJZILEBA-UHFFFAOYSA-N |
| TotalMolweight | 472.337 |
| Molweight | 472.337 |
| MonoisotopicMass | 471.005236 |
| CLogP | 5.8487 |
| CLogS | -6.939 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 325.9 |
| Relative PSA | 0.26226 |
| PolarSurfaceArea | 94.81 |
| Druglikeness | -1.1193 |
| 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 |
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1 - [4-[(Z)-[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 2-bromobenzoate | 2 - [4-[(Z)-[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 2-bromobenzoate
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