N-(4-phenoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
Formula:C26H27N3OS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-(4-phenoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide is not a drug-like molecule.
| MolName | N-(4-phenoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide |
| MolecularFormula | C26H27N3OS |
| Smiles | S=C(Nc(cc1)ccc1Oc1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1 |
| InChI | InChI=1S/C26H27N3OS/c31-26(27-23-13-15-25(16-14-23)30-24-11-5-2-6-12-24)29-20-18-28(19-21-29)17-7-10-22-8-3-1-4-9-22/h1-16H,17-21H2,(H,27,31) |
| InChIK | VFBFKHHUJMKMGA-UHFFFAOYSA-N |
| TotalMolweight | 429.586 |
| Molweight | 429.586 |
| MonoisotopicMass | 429.187482 |
| CLogP | 5.4088 |
| CLogS | -5.565 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 349.35 |
| Relative PSA | 0.1619 |
| PolarSurfaceArea | 59.83 |
| Druglikeness | 5.4821 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.70968 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 8 |
| Symmetricatoms | 8 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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