[4-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
Formula:C21H22N3O2ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
[4-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate is not a drug-like molecule.
| MolName | [4-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate |
| MolecularFormula | C21H22N3O2ClS |
| Smiles | O=C(c(cc1)ccc1Cl)Oc1ccc(/C=N\NC(NC2CCCCC2)=S)cc1 |
| InChI | InChI=1S/C21H22ClN3O2S/c22-17-10-8-16(9-11-17)20(26)27-19-12-6-15(7-13-19)14-23-25-21(28)24-18-4-2-1-3-5-18/h6-14,18H,1-5H2,(H2,24,25,28) |
| InChIK | YKFRUYIXTLQDIZ-UHFFFAOYSA-N |
| TotalMolweight | 415.944 |
| Molweight | 415.944 |
| MonoisotopicMass | 415.112124 |
| CLogP | 5.4757 |
| CLogS | -6.594 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 324.38 |
| Relative PSA | 0.26349 |
| PolarSurfaceArea | 94.81 |
| Druglikeness | -2.535 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.71429 |
| 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 | 6 |
| StereoCon |
Click to Load Molecule:
1 - [4-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate | 2 - [4-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off