[(3S)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-thiophen-2-ylmethylideneamino]carbamimidothioate
Formula:C16H13N5O4S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(3S)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-thiophen-2-ylmethylideneamino]carbamimidothioate is a drug-like molecule.
| MolName | [(3S)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-thiophen-2-ylmethylideneamino]carbamimidothioate |
| MolecularFormula | C16H13N5O4S2 |
| Smiles | N/C(/S[C@@H](CC(N1c2cc([N+]([O-])=O)ccc2)=O)C1=O)=N\N=C/c1cccs1 |
| InChI | InChI=1S/C16H13N5O4S2/c17-16(19-18-9-12-5-2-6-26-12)27-13-8-14(22)20(15(13)23)10-3-1-4-11(7-10)21(24)25/h1-7,9,13H,8H2,(H2,17,19)/t13-/m0/s1 |
| InChIK | WVZIEZPMQHHEDM-ZDUSSCGKSA-N |
| TotalMolweight | 403.442 |
| Molweight | 403.442 |
| MonoisotopicMass | 403.040895 |
| CLogP | 2.6452 |
| CLogS | -5.481 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 284.93 |
| Relative PSA | 0.47798 |
| PolarSurfaceArea | 187.48 |
| Druglikeness | 1.7905 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; dimethylene-hydrazine; imine/hydrazone of aldehyde |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - [(3S)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-thiophen-2-ylmethylideneamino]carbamimidothioate | 2 - [(3S)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-thiophen-2-ylmethylideneamino]carbamimidothioate
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