N-(4-nitrophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
Formula:C20H22N4O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-(4-nitrophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide is a drug-like molecule.
| MolName | N-(4-nitrophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide |
| MolecularFormula | C20H22N4O2S |
| Smiles | [O-][N+](c(cc1)ccc1NC(N1CCN(C/C=C/c2ccccc2)CC1)=S)=O |
| InChI | InChI=1S/C20H22N4O2S/c25-24(26)19-10-8-18(9-11-19)21-20(27)23-15-13-22(14-16-23)12-4-7-17-5-2-1-3-6-17/h1-11H,12-16H2,(H,21,27) |
| InChIK | JRFRRVQOXUIFAO-UHFFFAOYSA-N |
| TotalMolweight | 382.487 |
| Molweight | 382.487 |
| MonoisotopicMass | 382.146346 |
| CLogP | 2.1651 |
| CLogS | -3.728 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 303.26 |
| Relative PSA | 0.25384 |
| PolarSurfaceArea | 96.42 |
| Druglikeness | 0.44119 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.7037 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 6 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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