2-[(Z)-(benzylcarbamothioylhydrazinylidene)methyl]benzoate
Formula:C16H14N3O2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
2-[(Z)-(benzylcarbamothioylhydrazinylidene)methyl]benzoate is a drug-like molecule.
| MolName | 2-[(Z)-(benzylcarbamothioylhydrazinylidene)methyl]benzoate |
| MolecularFormula | C16H14N3O2S |
| Smiles | [O-]C(c1c(/C=N\NC(NCc2ccccc2)=S)cccc1)=O |
| InChI | InChI=1S/C16H15N3O2S/c20-15(21)14-9-5-4-8-13(14)11-18-19-16(22)17-10-12-6-2-1-3-7-12/h1-9,11H,10H2,(H,20,21)(H2,17,19,22)/p-1 |
| InChIK | SWQYMTQAOQXQMR-UHFFFAOYSA-M |
| TotalMolweight | 312.372 |
| Molweight | 312.372 |
| MonoisotopicMass | 312.080672 |
| CLogP | 0.7107 |
| CLogS | -4.15 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 252.45 |
| Relative PSA | 0.35552 |
| PolarSurfaceArea | 108.64 |
| Druglikeness | 2.7232 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[(Z)-(benzylcarbamothioylhydrazinylidene)methyl]benzoate | 2 - 2-[(Z)-(benzylcarbamothioylhydrazinylidene)methyl]benzoate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off