2-naphthalen-1-yl-N-[(1S)-2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]acetamide
Formula:C21H18N3OCl3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
2-naphthalen-1-yl-N-[(1S)-2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]acetamide is not a drug-like molecule.
| MolName | 2-naphthalen-1-yl-N-[(1S)-2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]acetamide |
| MolecularFormula | C21H18N3OCl3S |
| Smiles | O=C(Cc1cccc2ccccc12)N[C@@H](C(Cl)(Cl)Cl)NC(Nc1ccccc1)=S |
| InChI | InChI=1S/C21H18Cl3N3OS/c22-21(23,24)19(27-20(29)25-16-10-2-1-3-11-16)26-18(28)13-15-9-6-8-14-7-4-5-12-17(14)15/h1-12,19H,13H2,(H,26,28)(H2,25,27,29)/t19-/m1/s1 |
| InChIK | OUFSESIJWLEOSH-LJQANCHMSA-N |
| TotalMolweight | 466.819 |
| Molweight | 466.819 |
| MonoisotopicMass | 465.023613 |
| CLogP | 5.2788 |
| CLogS | -6.551 |
| H Acceptors | 4 |
| H Donors | 3 |
| TotalSurfaceArea | 335.39 |
| Relative PSA | 0.22487 |
| PolarSurfaceArea | 85.25 |
| Druglikeness | 1.2532 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | methanediamine; thio-amide/urea |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - 2-naphthalen-1-yl-N-[(1S)-2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]acetamide | 2 - 2-naphthalen-1-yl-N-[(1S)-2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]acetamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off