(E)-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]-3-phenylprop-2-enamide
Formula:C20H20N4O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]-3-phenylprop-2-enamide is a drug-like molecule.
| MolName | (E)-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]-3-phenylprop-2-enamide |
| MolecularFormula | C20H20N4O3S |
| Smiles | [O-][N+](c(cc1)ccc1N(CC1)CCN1C(NC(/C=C/c1ccccc1)=O)=S)=O |
| InChI | InChI=1S/C20H20N4O3S/c25-19(11-6-16-4-2-1-3-5-16)21-20(28)23-14-12-22(13-15-23)17-7-9-18(10-8-17)24(26)27/h1-11H,12-15H2,(H,21,25,28) |
| InChIK | ZGPSPJUKTGEWRU-UHFFFAOYSA-N |
| TotalMolweight | 396.47 |
| Molweight | 396.47 |
| MonoisotopicMass | 396.125611 |
| CLogP | 2.5285 |
| CLogS | -4.048 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 307.25 |
| Relative PSA | 0.29299 |
| PolarSurfaceArea | 113.49 |
| Druglikeness | -1.5033 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.67857 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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