1-(furan-2-ylmethyl)-3-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]thiourea
Formula:C16H15N3O2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-(furan-2-ylmethyl)-3-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-(furan-2-ylmethyl)-3-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]thiourea |
| MolecularFormula | C16H15N3O2S |
| Smiles | C#CCOc1c(/C=N\NC(NCc2ccco2)=S)cccc1 |
| InChI | InChI=1S/C16H15N3O2S/c1-2-9-21-15-8-4-3-6-13(15)11-18-19-16(22)17-12-14-7-5-10-20-14/h1,3-8,10-11H,9,12H2,(H2,17,19,22) |
| InChIK | UAHZJRJALYDMBA-UHFFFAOYSA-N |
| TotalMolweight | 313.38 |
| Molweight | 313.38 |
| MonoisotopicMass | 313.088497 |
| CLogP | 2.4475 |
| CLogS | -4.461 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 264.43 |
| Relative PSA | 0.32727 |
| PolarSurfaceArea | 90.88 |
| Druglikeness | 2.4985 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 4 |
| StereoCon |
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