[2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] (E)-3-phenylprop-2-enoate
Formula:C17H15N3O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] (E)-3-phenylprop-2-enoate is a drug-like molecule.
| MolName | [2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] (E)-3-phenylprop-2-enoate |
| MolecularFormula | C17H15N3O2S |
| Smiles | NC(N/N=C\c(cccc1)c1OC(/C=C/c1ccccc1)=O)=S |
| InChI | InChI=1S/C17H15N3O2S/c18-17(23)20-19-12-14-8-4-5-9-15(14)22-16(21)11-10-13-6-2-1-3-7-13/h1-12H,(H3,18,20,23) |
| InChIK | MLFVRRPSMGUBNV-UHFFFAOYSA-N |
| TotalMolweight | 325.391 |
| Molweight | 325.391 |
| MonoisotopicMass | 325.088497 |
| CLogP | 3.2917 |
| CLogS | -4.738 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 264.72 |
| Relative PSA | 0.33726 |
| PolarSurfaceArea | 108.8 |
| Druglikeness | 0.0031238 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - [2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] (E)-3-phenylprop-2-enoate | 2 - [2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] (E)-3-phenylprop-2-enoate
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