(E)-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-(4-chlorophenyl)prop-2-enamide
Formula:C20H18N4O3Cl2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-(4-chlorophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-(4-chlorophenyl)prop-2-enamide |
| MolecularFormula | C20H18N4O3Cl2S |
| Smiles | [O-][N+](c(cc1)cc(Cl)c1N(CC1)CCN1C(NC(/C=C/c(cc1)ccc1Cl)=O)=S)=O |
| InChI | InChI=1S/C20H18Cl2N4O3S/c21-15-4-1-14(2-5-15)3-8-19(27)23-20(30)25-11-9-24(10-12-25)18-7-6-16(26(28)29)13-17(18)22/h1-8,13H,9-12H2,(H,23,27,30) |
| InChIK | LMXWEIORQJWYPF-UHFFFAOYSA-N |
| TotalMolweight | 465.36 |
| Molweight | 465.36 |
| MonoisotopicMass | 464.047665 |
| CLogP | 3.7405 |
| CLogS | -5.52 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 338.09 |
| Relative PSA | 0.26626 |
| PolarSurfaceArea | 113.49 |
| Druglikeness | -1.4557 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| 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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1 - (E)-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-(4-chlorophenyl)prop-2-enamide | 2 - (E)-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-(4-chlorophenyl)prop-2-enamide
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