4-benzyl-N-(2-methoxyethyl)piperazin-4-ium-1-carbothioamide
Formula:C15H24N3OS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-benzyl-N-(2-methoxyethyl)piperazin-4-ium-1-carbothioamide is a drug-like molecule.
| MolName | 4-benzyl-N-(2-methoxyethyl)piperazin-4-ium-1-carbothioamide |
| MolecularFormula | C15H24N3OS |
| Smiles | COCCNC(N1CC[NH+](Cc2ccccc2)CC1)=S |
| InChI | InChI=1S/C15H23N3OS/c1-19-12-7-16-15(20)18-10-8-17(9-11-18)13-14-5-3-2-4-6-14/h2-6H,7-13H2,1H3,(H,16,20)/p+1 |
| InChIK | GSWLHYVFTJVGOO-UHFFFAOYSA-O |
| TotalMolweight | 294.442 |
| Molweight | 294.442 |
| MonoisotopicMass | 294.164007 |
| CLogP | -0.6589 |
| CLogS | -1.165 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 257.15 |
| Relative PSA | 0.27455 |
| PolarSurfaceArea | 61.03 |
| Druglikeness | 1.4784 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.75 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 11 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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