1-(furan-2-ylmethyl)-3-[(Z)-(4-oxochromen-3-yl)methylideneamino]thiourea
Formula:C16H13N3O3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-(furan-2-ylmethyl)-3-[(Z)-(4-oxochromen-3-yl)methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-(furan-2-ylmethyl)-3-[(Z)-(4-oxochromen-3-yl)methylideneamino]thiourea |
| MolecularFormula | C16H13N3O3S |
| Smiles | O=C1c(cccc2)c2OC=C1/C=N\NC(NCc1ccco1)=S |
| InChI | InChI=1S/C16H13N3O3S/c20-15-11(10-22-14-6-2-1-5-13(14)15)8-18-19-16(23)17-9-12-4-3-7-21-12/h1-8,10H,9H2,(H2,17,19,23) |
| InChIK | KNUHODULRZEANA-UHFFFAOYSA-N |
| TotalMolweight | 327.363 |
| Molweight | 327.363 |
| MonoisotopicMass | 327.067762 |
| CLogP | 1.6077 |
| CLogS | -4.369 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 255.82 |
| Relative PSA | 0.38926 |
| PolarSurfaceArea | 107.95 |
| Druglikeness | 3.598 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| StereoCon |
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