1-[(Z)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-3-cyclohexylthiourea
Formula:C17H18N3O2ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-3-cyclohexylthiourea is a drug-like molecule.
| MolName | 1-[(Z)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-3-cyclohexylthiourea |
| MolecularFormula | C17H18N3O2ClS |
| Smiles | O=C1c(cc(cc2)Cl)c2OC=C1/C=N\NC(NC1CCCCC1)=S |
| InChI | InChI=1S/C17H18ClN3O2S/c18-12-6-7-15-14(8-12)16(22)11(10-23-15)9-19-21-17(24)20-13-4-2-1-3-5-13/h6-10,13H,1-5H2,(H2,20,21,24) |
| InChIK | RNJPSNHMXWMCDA-UHFFFAOYSA-N |
| TotalMolweight | 363.868 |
| Molweight | 363.868 |
| MonoisotopicMass | 363.080824 |
| CLogP | 3.1626 |
| CLogS | -5.674 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 275.83 |
| Relative PSA | 0.30986 |
| PolarSurfaceArea | 94.81 |
| Druglikeness | -1.7756 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| StereoCon |
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