[4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] (E)-3-phenylprop-2-enoate
Formula:C17H14N3O2BrS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] (E)-3-phenylprop-2-enoate is a drug-like molecule.
| MolName | [4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] (E)-3-phenylprop-2-enoate |
| MolecularFormula | C17H14N3O2BrS |
| Smiles | NC(N/N=C\c(cc(cc1)Br)c1OC(/C=C/c1ccccc1)=O)=S |
| InChI | InChI=1S/C17H14BrN3O2S/c18-14-7-8-15(13(10-14)11-20-21-17(19)24)23-16(22)9-6-12-4-2-1-3-5-12/h1-11H,(H3,19,21,24) |
| InChIK | AGPJGNXSFVHEMG-UHFFFAOYSA-N |
| TotalMolweight | 404.287 |
| Molweight | 404.287 |
| MonoisotopicMass | 402.999008 |
| CLogP | 4.0169 |
| CLogS | -5.572 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 283.35 |
| Relative PSA | 0.31509 |
| PolarSurfaceArea | 108.8 |
| Druglikeness | -1.7869 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| StereoCon |
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