N-(furan-2-ylmethyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide
Formula:C19H24N3OS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-(furan-2-ylmethyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide is a drug-like molecule.
| MolName | N-(furan-2-ylmethyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide |
| MolecularFormula | C19H24N3OS |
| Smiles | S=C(NCc1ccco1)N1CC[NH+](C/C=C/c2ccccc2)CC1 |
| InChI | InChI=1S/C19H23N3OS/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/h1-9,15H,10-14,16H2,(H,20,24)/p+1 |
| InChIK | GMPZVJIOGUGWDI-UHFFFAOYSA-O |
| TotalMolweight | 342.486 |
| Molweight | 342.486 |
| MonoisotopicMass | 342.164007 |
| CLogP | 0.8016 |
| CLogS | -2.766 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 297.08 |
| Relative PSA | 0.25148 |
| PolarSurfaceArea | 64.94 |
| Druglikeness | 1.707 |
| 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 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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