1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]thiourea
Formula:C18H26N4OS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]thiourea |
| MolecularFormula | C18H26N4OS |
| Smiles | S=C(NC[C@@H]1OCCC1)N/N=C\c(cc1)ccc1N1CCCCC1 |
| InChI | InChI=1S/C18H26N4OS/c24-18(19-14-17-5-4-12-23-17)21-20-13-15-6-8-16(9-7-15)22-10-2-1-3-11-22/h6-9,13,17H,1-5,10-12,14H2,(H2,19,21,24)/t17-/m1/s1 |
| InChIK | QCGBHPWRDRDYAG-QGZVFWFLSA-N |
| TotalMolweight | 346.497 |
| Molweight | 346.497 |
| MonoisotopicMass | 346.182731 |
| CLogP | 3.0163 |
| CLogS | -4.491 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 283.29 |
| Relative PSA | 0.26821 |
| PolarSurfaceArea | 80.98 |
| Druglikeness | 2.2146 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.70833 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 12 |
| Symmetricatoms | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon | this enantiomer |
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1 - 1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]thiourea | 2 - 1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]thiourea
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