[4-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] pyridine-3-carboxylate
Formula:C14H12N4O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] pyridine-3-carboxylate is a drug-like molecule.
| MolName | [4-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] pyridine-3-carboxylate |
| MolecularFormula | C14H12N4O2S |
| Smiles | NC(N/N=C\c(cc1)ccc1OC(c1cnccc1)=O)=S |
| InChI | InChI=1S/C14H12N4O2S/c15-14(21)18-17-8-10-3-5-12(6-4-10)20-13(19)11-2-1-7-16-9-11/h1-9H,(H3,15,18,21) |
| InChIK | AGANAEGZNBAEDP-UHFFFAOYSA-N |
| TotalMolweight | 300.341 |
| Molweight | 300.341 |
| MonoisotopicMass | 300.068096 |
| CLogP | 1.9616 |
| CLogS | -3.573 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 236.98 |
| Relative PSA | 0.42303 |
| PolarSurfaceArea | 121.69 |
| Druglikeness | 1.9903 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.71429 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - [4-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] pyridine-3-carboxylate | 2 - [4-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] pyridine-3-carboxylate
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