(Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-thiophen-2-ylmethanimine
Formula:C20H22N3S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-thiophen-2-ylmethanimine is a drug-like molecule.
| MolName | (Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-thiophen-2-ylmethanimine |
| MolecularFormula | C20H22N3S |
| Smiles | C(c1cccc2ccccc12)[NH+](CC1)CCN1/N=C\c1cccs1 |
| InChI | InChI=1S/C20H21N3S/c1-2-9-20-17(5-1)6-3-7-18(20)16-22-10-12-23(13-11-22)21-15-19-8-4-14-24-19/h1-9,14-15H,10-13,16H2/p+1 |
| InChIK | HQRGLARIPQHXAF-UHFFFAOYSA-O |
| TotalMolweight | 336.482 |
| Molweight | 336.482 |
| MonoisotopicMass | 336.153442 |
| CLogP | 1.9703 |
| CLogS | -4.272 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 278.26 |
| Relative PSA | 0.19051 |
| PolarSurfaceArea | 48.28 |
| Druglikeness | 5.3922 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-thiophen-2-ylmethanimine | 2 - (Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-thiophen-2-ylmethanimine
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