(E)-N-[(2-pyridin-3-ylpiperidin-1-yl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
Formula:C18H20N4OS2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
(E)-N-[(2-pyridin-3-ylpiperidin-1-yl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide is a drug-like molecule.
| MolName | (E)-N-[(2-pyridin-3-ylpiperidin-1-yl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide |
| MolecularFormula | C18H20N4OS2 |
| Smiles | O=C(/C=C/c1cccs1)NC(NN(CCCC1)C1c1cnccc1)=S |
| InChI | InChI=1S/C18H20N4OS2/c23-17(9-8-15-6-4-12-25-15)20-18(24)21-22-11-2-1-7-16(22)14-5-3-10-19-13-14/h3-6,8-10,12-13,16H,1-2,7,11H2,(H2,20,21,23,24)/t16-/m0/s1 |
| InChIK | OOQLJKLQKMITED-INIZCTEOSA-N |
| TotalMolweight | 372.516 |
| Molweight | 372.516 |
| MonoisotopicMass | 372.107851 |
| CLogP | 1.965 |
| CLogS | -3.533 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 291.94 |
| Relative PSA | 0.33856 |
| PolarSurfaceArea | 117.59 |
| Druglikeness | 1.7501 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 7 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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1 - (E)-N-[(2-pyridin-3-ylpiperidin-1-yl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide | 2 - (E)-N-[(2-pyridin-3-ylpiperidin-1-yl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
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