1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]thiourea
Formula:C20H23N3O2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]thiourea |
| MolecularFormula | C20H23N3O2S |
| Smiles | S=C(NC[C@@H]1OCCC1)N/N=C\c(cccc1)c1OCc1ccccc1 |
| InChI | InChI=1S/C20H23N3O2S/c26-20(21-14-18-10-6-12-24-18)23-22-13-17-9-4-5-11-19(17)25-15-16-7-2-1-3-8-16/h1-5,7-9,11,13,18H,6,10,12,14-15H2,(H2,21,23,26)/t18-/m1/s1 |
| InChIK | IJZBCENNBFZZAH-GOSISDBHSA-N |
| TotalMolweight | 369.488 |
| Molweight | 369.488 |
| MonoisotopicMass | 369.151097 |
| CLogP | 3.5314 |
| CLogS | -4.84 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 301.21 |
| Relative PSA | 0.27366 |
| PolarSurfaceArea | 86.97 |
| Druglikeness | 1.3493 |
| 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 | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| StereoCon | this enantiomer |
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1 - 1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]thiourea | 2 - 1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]thiourea
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