4-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]benzoate
Formula:C15H18N3O2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]benzoate is a drug-like molecule.
| MolName | 4-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]benzoate |
| MolecularFormula | C15H18N3O2S |
| Smiles | [O-]C(c1ccc(/C=N\NC(NC2CCCCC2)=S)cc1)=O |
| InChI | InChI=1S/C15H19N3O2S/c19-14(20)12-8-6-11(7-9-12)10-16-18-15(21)17-13-4-2-1-3-5-13/h6-10,13H,1-5H2,(H,19,20)(H2,17,18,21)/p-1 |
| InChIK | UHEWKBSYFIQXOV-UHFFFAOYSA-M |
| TotalMolweight | 304.393 |
| Molweight | 304.393 |
| MonoisotopicMass | 304.111972 |
| CLogP | 0.8483 |
| CLogS | -4.401 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 246.73 |
| Relative PSA | 0.36376 |
| PolarSurfaceArea | 108.64 |
| Druglikeness | -2.4307 |
| 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 | 21 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 4-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]benzoate | 2 - 4-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]benzoate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off