[4-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
Formula:C21H22N3O2BrS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
[4-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 3-bromobenzoate is not a drug-like molecule.
| MolName | [4-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 3-bromobenzoate |
| MolecularFormula | C21H22N3O2BrS |
| Smiles | O=C(c1cccc(Br)c1)Oc1ccc(/C=N\NC(NC2CCCCC2)=S)cc1 |
| InChI | InChI=1S/C21H22BrN3O2S/c22-17-6-4-5-16(13-17)20(26)27-19-11-9-15(10-12-19)14-23-25-21(28)24-18-7-2-1-3-8-18/h4-6,9-14,18H,1-3,7-8H2,(H2,24,25,28) |
| InChIK | HERAOYOCMFJCIC-UHFFFAOYSA-N |
| TotalMolweight | 460.395 |
| Molweight | 460.395 |
| MonoisotopicMass | 459.061608 |
| CLogP | 5.5949 |
| CLogS | -6.692 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 327.59 |
| Relative PSA | 0.26091 |
| PolarSurfaceArea | 94.81 |
| Druglikeness | -4.4011 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.67857 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| StereoCon |
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1 - [4-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 3-bromobenzoate | 2 - [4-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
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