1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea
Formula:C18H19N3O3S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea |
| MolecularFormula | C18H19N3O3S2 |
| Smiles | O=S(CC1)(C[C@H]1NC(N/N=C\c1cc(Oc2ccccc2)ccc1)=S)=O |
| InChI | InChI=1S/C18H19N3O3S2/c22-26(23)10-9-15(13-26)20-18(25)21-19-12-14-5-4-8-17(11-14)24-16-6-2-1-3-7-16/h1-8,11-12,15H,9-10,13H2,(H2,20,21,25)/t15-/m1/s1 |
| InChIK | GHFMFCSPASNRJT-OAHLLOKOSA-N |
| TotalMolweight | 389.499 |
| Molweight | 389.499 |
| MonoisotopicMass | 389.086782 |
| CLogP | 2.6428 |
| CLogS | -5.655 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 292.27 |
| Relative PSA | 0.34561 |
| PolarSurfaceArea | 120.26 |
| Druglikeness | -0.055 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.65385 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 3 |
| StereoCon | this enantiomer |
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1 - 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea | 2 - 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea
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