(E)-N-(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide
Formula:C17H19N4OS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-N-(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide is a drug-like molecule.
| MolName | (E)-N-(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide |
| MolecularFormula | C17H19N4OS2 |
| Smiles | O=C(/C=C/c1cccs1)NC(N(CC1)CCN1c1[nH+]cccc1)=S |
| InChI | InChI=1S/C17H18N4OS2/c22-16(7-6-14-4-3-13-24-14)19-17(23)21-11-9-20(10-12-21)15-5-1-2-8-18-15/h1-8,13H,9-12H2,(H,19,22,23)/p+1 |
| InChIK | BYHWLPUYYRPYRA-UHFFFAOYSA-O |
| TotalMolweight | 359.497 |
| Molweight | 359.497 |
| MonoisotopicMass | 359.100026 |
| CLogP | 0.6894 |
| CLogS | -3.328 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 267.31 |
| Relative PSA | 0.29913 |
| PolarSurfaceArea | 110.05 |
| Druglikeness | 4.9722 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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