N-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioyl]furan-2-carboxamide
Formula:C19H22N3O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
N-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioyl]furan-2-carboxamide is a drug-like molecule.
| MolName | N-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioyl]furan-2-carboxamide |
| MolecularFormula | C19H22N3O2S |
| Smiles | O=C(c1ccco1)NC(N1CC[NH+](C/C=C/c2ccccc2)CC1)=S |
| InChI | InChI=1S/C19H21N3O2S/c23-18(17-9-5-15-24-17)20-19(25)22-13-11-21(12-14-22)10-4-8-16-6-2-1-3-7-16/h1-9,15H,10-14H2,(H,20,23,25)/p+1 |
| InChIK | FIEBDHZWEQUBQU-UHFFFAOYSA-O |
| TotalMolweight | 356.469 |
| Molweight | 356.469 |
| MonoisotopicMass | 356.143272 |
| CLogP | 0.884 |
| CLogS | -2.895 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 301.07 |
| Relative PSA | 0.29146 |
| PolarSurfaceArea | 82.01 |
| Druglikeness | 3.0321 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.68 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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