[(E)-[(1R,2S,5S)-2-(1,3-dioxoisoindol-2-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea
Formula:C15H14N4O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(E)-[(1R,2S,5S)-2-(1,3-dioxoisoindol-2-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea is a drug-like molecule.
| MolName | [(E)-[(1R,2S,5S)-2-(1,3-dioxoisoindol-2-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea |
| MolecularFormula | C15H14N4O4S |
| Smiles | NC(N/N=C(\C1)/[C@@H](OC2)O[C@@H]2[C@H]1N(C(c1c2cccc1)=O)C2=O)=S |
| InChI | InChI=1S/C15H14N4O4S/c16-15(24)18-17-9-5-10(11-6-22-14(9)23-11)19-12(20)7-3-1-2-4-8(7)13(19)21/h1-4,10-11,14H,5-6H2,(H3,16,18,24)/t10-,11+,14+/m1/s1 |
| InChIK | DXLJRZRVZNBSJQ-SUNKGSAMSA-N |
| TotalMolweight | 346.366 |
| Molweight | 346.366 |
| MonoisotopicMass | 346.073576 |
| CLogP | 0.3098 |
| CLogS | -3.086 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 239.24 |
| Relative PSA | 0.48433 |
| PolarSurfaceArea | 138.34 |
| Druglikeness | 3.8252 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 3 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 5 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 5 |
| Amides | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - [(E)-[(1R,2S,5S)-2-(1,3-dioxoisoindol-2-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea | 2 - [(E)-[(1R,2S,5S)-2-(1,3-dioxoisoindol-2-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea
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