(E)-3-phenyl-N-[(3-piperidin-1-ylpropanoylamino)carbamothioyl]prop-2-enamide
Formula:C18H24N4O2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
(E)-3-phenyl-N-[(3-piperidin-1-ylpropanoylamino)carbamothioyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-phenyl-N-[(3-piperidin-1-ylpropanoylamino)carbamothioyl]prop-2-enamide |
| MolecularFormula | C18H24N4O2S |
| Smiles | O=C(CCN1CCCCC1)NNC(NC(/C=C/c1ccccc1)=O)=S |
| InChI | InChI=1S/C18H24N4O2S/c23-16(10-9-15-7-3-1-4-8-15)19-18(25)21-20-17(24)11-14-22-12-5-2-6-13-22/h1,3-4,7-10H,2,5-6,11-14H2,(H,20,24)(H2,19,21,23,25) |
| InChIK | COOSKZUMBASJHQ-UHFFFAOYSA-N |
| TotalMolweight | 360.481 |
| Molweight | 360.481 |
| MonoisotopicMass | 360.161996 |
| CLogP | 1.5663 |
| CLogS | -3.404 |
| H Acceptors | 6 |
| H Donors | 3 |
| TotalSurfaceArea | 295.47 |
| Relative PSA | 0.3114 |
| PolarSurfaceArea | 105.56 |
| Druglikeness | 2.2973 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.72 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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