[4-bromo-2-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
Formula:C21H21N3O2BrClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
[4-bromo-2-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate is not a drug-like molecule.
| MolName | [4-bromo-2-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate |
| MolecularFormula | C21H21N3O2BrClS |
| Smiles | O=C(c(cccc1)c1Cl)Oc(cc1)c(/C=N\NC(NC2CCCCC2)=S)cc1Br |
| InChI | InChI=1S/C21H21BrClN3O2S/c22-15-10-11-19(28-20(27)17-8-4-5-9-18(17)23)14(12-15)13-24-26-21(29)25-16-6-2-1-3-7-16/h4-5,8-13,16H,1-3,6-7H2,(H2,25,26,29) |
| InChIK | IWWRQUSJEPTONO-UHFFFAOYSA-N |
| TotalMolweight | 494.84 |
| Molweight | 494.84 |
| MonoisotopicMass | 493.022635 |
| CLogP | 6.2009 |
| CLogS | -7.428 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 343.01 |
| Relative PSA | 0.24918 |
| PolarSurfaceArea | 94.81 |
| Druglikeness | -4.325 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| StereoCon |
Click to Load Molecule:
1 - [4-bromo-2-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate | 2 - [4-bromo-2-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off