[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-thiophen-2-ylmethylideneamino]carbamimidothioate
Formula:C16H13N4O2BrS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-thiophen-2-ylmethylideneamino]carbamimidothioate is a drug-like molecule.
| MolName | [(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-thiophen-2-ylmethylideneamino]carbamimidothioate |
| MolecularFormula | C16H13N4O2BrS2 |
| Smiles | N/C(/S[C@H](CC(N1c(cc2)ccc2Br)=O)C1=O)=N/N=C\c1cccs1 |
| InChI | InChI=1S/C16H13BrN4O2S2/c17-10-3-5-11(6-4-10)21-14(22)8-13(15(21)23)25-16(18)20-19-9-12-2-1-7-24-12/h1-7,9,13H,8H2,(H2,18,20)/t13-/m0/s1 |
| InChIK | QAAFWTVWOCRMTO-ZDUSSCGKSA-N |
| TotalMolweight | 437.341 |
| Molweight | 437.341 |
| MonoisotopicMass | 435.966327 |
| CLogP | 4.292 |
| CLogS | -5.855 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 279.89 |
| Relative PSA | 0.3779 |
| PolarSurfaceArea | 141.66 |
| Druglikeness | 5.028 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | dimethylene-hydrazine; imine/hydrazone of aldehyde |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - [(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-thiophen-2-ylmethylideneamino]carbamimidothioate | 2 - [(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-thiophen-2-ylmethylideneamino]carbamimidothioate
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