(E)-3-phenyl-N-[(2-pyridin-3-ylpiperidin-1-yl)carbamothioyl]prop-2-enamide
Formula:C20H22N4OS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
(E)-3-phenyl-N-[(2-pyridin-3-ylpiperidin-1-yl)carbamothioyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-phenyl-N-[(2-pyridin-3-ylpiperidin-1-yl)carbamothioyl]prop-2-enamide |
| MolecularFormula | C20H22N4OS |
| Smiles | O=C(/C=C/c1ccccc1)NC(NN(CCCC1)C1c1cnccc1)=S |
| InChI | InChI=1S/C20H22N4OS/c25-19(12-11-16-7-2-1-3-8-16)22-20(26)23-24-14-5-4-10-18(24)17-9-6-13-21-15-17/h1-3,6-9,11-13,15,18H,4-5,10,14H2,(H2,22,23,25,26)/t18-/m0/s1 |
| InChIK | CQKMBJHBZQCMMP-SFHVURJKSA-N |
| TotalMolweight | 366.488 |
| Molweight | 366.488 |
| MonoisotopicMass | 366.151431 |
| CLogP | 2.0984 |
| CLogS | -3.523 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 296 |
| Relative PSA | 0.26514 |
| PolarSurfaceArea | 89.35 |
| Druglikeness | 0.16309 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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1 - (E)-3-phenyl-N-[(2-pyridin-3-ylpiperidin-1-yl)carbamothioyl]prop-2-enamide | 2 - (E)-3-phenyl-N-[(2-pyridin-3-ylpiperidin-1-yl)carbamothioyl]prop-2-enamide
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