1-benzyl-3-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]thiourea
Formula:C16H15N3OF2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-benzyl-3-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-benzyl-3-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]thiourea |
| MolecularFormula | C16H15N3OF2S |
| Smiles | FC(Oc1c(/C=N\NC(NCc2ccccc2)=S)cccc1)F |
| InChI | InChI=1S/C16H15F2N3OS/c17-15(18)22-14-9-5-4-8-13(14)11-20-21-16(23)19-10-12-6-2-1-3-7-12/h1-9,11,15H,10H2,(H2,19,21,23) |
| InChIK | BKARVGVTJYKQFE-UHFFFAOYSA-N |
| TotalMolweight | 335.377 |
| Molweight | 335.377 |
| MonoisotopicMass | 335.090388 |
| CLogP | 3.471 |
| CLogS | -4.759 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 262.37 |
| Relative PSA | 0.27606 |
| PolarSurfaceArea | 77.74 |
| Druglikeness | -0.2485 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 3 |
| StereoCon |
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