(E)-3-phenyl-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)prop-2-enamide
Formula:C20H21N3OS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-3-phenyl-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-phenyl-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)prop-2-enamide |
| MolecularFormula | C20H21N3OS |
| Smiles | O=C(/C=C/c1ccccc1)NC(N(CCCC1)C1c1cnccc1)=S |
| InChI | InChI=1S/C20H21N3OS/c24-19(12-11-16-7-2-1-3-8-16)22-20(25)23-14-5-4-10-18(23)17-9-6-13-21-15-17/h1-3,6-9,11-13,15,18H,4-5,10,14H2,(H,22,24,25)/t18-/m0/s1 |
| InChIK | NGYHJKKFJJMCRB-SFHVURJKSA-N |
| TotalMolweight | 351.473 |
| Molweight | 351.473 |
| MonoisotopicMass | 351.140532 |
| CLogP | 3.5248 |
| CLogS | -3.429 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 284.54 |
| Relative PSA | 0.23554 |
| PolarSurfaceArea | 77.32 |
| Druglikeness | -0.47833 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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1 - (E)-3-phenyl-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)prop-2-enamide | 2 - (E)-3-phenyl-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)prop-2-enamide
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