(E)-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-phenylprop-2-enamide
Formula:C20H19N4O3ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-phenylprop-2-enamide is a drug-like molecule.
| MolName | (E)-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-phenylprop-2-enamide |
| MolecularFormula | C20H19N4O3ClS |
| Smiles | [O-][N+](c(cc1)cc(Cl)c1N(CC1)CCN1C(NC(/C=C/c1ccccc1)=O)=S)=O |
| InChI | InChI=1S/C20H19ClN4O3S/c21-17-14-16(25(27)28)7-8-18(17)23-10-12-24(13-11-23)20(29)22-19(26)9-6-15-4-2-1-3-5-15/h1-9,14H,10-13H2,(H,22,26,29) |
| InChIK | BIBHVDVNZADTBV-UHFFFAOYSA-N |
| TotalMolweight | 430.915 |
| Molweight | 430.915 |
| MonoisotopicMass | 430.086638 |
| CLogP | 3.1345 |
| CLogS | -4.784 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 322.67 |
| Relative PSA | 0.27898 |
| PolarSurfaceArea | 113.49 |
| Druglikeness | -1.4557 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.65517 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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