N-[[(2R)-oxolan-2-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide
Formula:C19H28N3OS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[[(2R)-oxolan-2-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide is a drug-like molecule.
| MolName | N-[[(2R)-oxolan-2-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide |
| MolecularFormula | C19H28N3OS |
| Smiles | S=C(NC[C@@H]1OCCC1)N1CC[NH+](C/C=C/c2ccccc2)CC1 |
| InChI | InChI=1S/C19H27N3OS/c24-19(20-16-18-9-5-15-23-18)22-13-11-21(12-14-22)10-4-8-17-6-2-1-3-7-17/h1-4,6-8,18H,5,9-16H2,(H,20,24)/p+1/t18-/m1/s1 |
| InChIK | INRQLBRSLLMTRZ-GOSISDBHSA-O |
| TotalMolweight | 346.517 |
| Molweight | 346.517 |
| MonoisotopicMass | 346.195307 |
| CLogP | 0.4946 |
| CLogS | -2.446 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 297.91 |
| Relative PSA | 0.23698 |
| PolarSurfaceArea | 61.03 |
| Druglikeness | 0.6534 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.70833 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 13 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
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