1,1-dioxo-N-[(Z)-2,2,2-trichloroethylideneamino]thiolan-3-amine
Formula:C6H9N2O2Cl3S
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
1,1-dioxo-N-[(Z)-2,2,2-trichloroethylideneamino]thiolan-3-amine is a drug-like molecule.
| MolName | 1,1-dioxo-N-[(Z)-2,2,2-trichloroethylideneamino]thiolan-3-amine |
| MolecularFormula | C6H9N2O2Cl3S |
| Smiles | O=S(CC1)(CC1N/N=C\C(Cl)(Cl)Cl)=O |
| InChI | InChI=1S/C6H9Cl3N2O2S/c7-6(8,9)4-10-11-5-1-2-14(12,13)3-5/h4-5,11H,1-3H2/t5-/m0/s1 |
| InChIK | ADZINHWRVGNULP-YFKPBYRVSA-N |
| TotalMolweight | 279.574 |
| Molweight | 279.574 |
| MonoisotopicMass | 277.945029 |
| CLogP | 0.7546 |
| CLogS | -2.766 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 175.25 |
| Relative PSA | 0.29415 |
| PolarSurfaceArea | 66.91 |
| Druglikeness | -0.76833 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 14 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Sp3Atoms | 7 |
| Symmetricatoms | 3 |
| StereoCon | racemate |
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1 - 1,1-dioxo-N-[(Z)-2,2,2-trichloroethylideneamino]thiolan-3-amine | 2 - 1,1-dioxo-N-[(Z)-2,2,2-trichloroethylideneamino]thiolan-3-amine
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