(E)-N-(azepane-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide
Formula:C14H18N2OS2
Mutagenic:low
Tumorigenic:none
Reproductive Effective:high
(E)-N-(azepane-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide is a drug-like molecule.
| MolName | (E)-N-(azepane-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide |
| MolecularFormula | C14H18N2OS2 |
| Smiles | O=C(/C=C/c1cccs1)NC(N1CCCCCC1)=S |
| InChI | InChI=1S/C14H18N2OS2/c17-13(8-7-12-6-5-11-19-12)15-14(18)16-9-3-1-2-4-10-16/h5-8,11H,1-4,9-10H2,(H,15,17,18) |
| InChIK | FVNGFDSDQMOOER-UHFFFAOYSA-N |
| TotalMolweight | 294.442 |
| Molweight | 294.442 |
| MonoisotopicMass | 294.086053 |
| CLogP | 3.2181 |
| CLogS | -3.41 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 236.98 |
| Relative PSA | 0.32243 |
| PolarSurfaceArea | 92.67 |
| Druglikeness | -0.96918 |
| Mutagenic | low |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.63158 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 7 |
| Symmetricatoms | 3 |
| Amides | 1 |
| StereoCon |
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