(E)-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide
Formula:C18H19N3OS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide is a drug-like molecule.
| MolName | (E)-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide |
| MolecularFormula | C18H19N3OS2 |
| Smiles | O=C(/C=C/c1cccs1)NC(N(CCCC1)C1c1cnccc1)=S |
| InChI | InChI=1S/C18H19N3OS2/c22-17(9-8-15-6-4-12-24-15)20-18(23)21-11-2-1-7-16(21)14-5-3-10-19-13-14/h3-6,8-10,12-13,16H,1-2,7,11H2,(H,20,22,23)/t16-/m0/s1 |
| InChIK | HGYVQVIQIILDSI-INIZCTEOSA-N |
| TotalMolweight | 357.501 |
| Molweight | 357.501 |
| MonoisotopicMass | 357.096952 |
| CLogP | 3.3914 |
| CLogS | -3.439 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 280.48 |
| Relative PSA | 0.31154 |
| PolarSurfaceArea | 105.56 |
| Druglikeness | 1.175 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 6 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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1 - (E)-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide | 2 - (E)-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide
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