4-[(E)-3-phenylprop-2-enyl]-N-[3-(trifluoromethyl)phenyl]piperazin-4-ium-1-carbothioamide
Formula:C21H23N3F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-3-phenylprop-2-enyl]-N-[3-(trifluoromethyl)phenyl]piperazin-4-ium-1-carbothioamide is a drug-like molecule.
| MolName | 4-[(E)-3-phenylprop-2-enyl]-N-[3-(trifluoromethyl)phenyl]piperazin-4-ium-1-carbothioamide |
| MolecularFormula | C21H23N3F3S |
| Smiles | FC(c1cccc(NC(N2CC[NH+](C/C=C/c3ccccc3)CC2)=S)c1)(F)F |
| InChI | InChI=1S/C21H22F3N3S/c22-21(23,24)18-9-4-10-19(16-18)25-20(28)27-14-12-26(13-15-27)11-5-8-17-6-2-1-3-7-17/h1-10,16H,11-15H2,(H,25,28)/p+1 |
| InChIK | AWVDENVPPJPINI-UHFFFAOYSA-O |
| TotalMolweight | 406.495 |
| Molweight | 406.495 |
| MonoisotopicMass | 406.156476 |
| CLogP | 2.7518 |
| CLogS | -4.046 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 323.09 |
| Relative PSA | 0.18756 |
| PolarSurfaceArea | 51.8 |
| Druglikeness | -5.7873 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| 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 |
| StereoCon |
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1 - 4-[(E)-3-phenylprop-2-enyl]-N-[3-(trifluoromethyl)phenyl]piperazin-4-ium-1-carbothioamide | 2 - 4-[(E)-3-phenylprop-2-enyl]-N-[3-(trifluoromethyl)phenyl]piperazin-4-ium-1-carbothioamide
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