1-benzyl-3-[(Z)-[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea
Formula:C22H20N3OFS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-benzyl-3-[(Z)-[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-benzyl-3-[(Z)-[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea |
| MolecularFormula | C22H20N3OFS |
| Smiles | Fc1c(COc2c(/C=N\NC(NCc3ccccc3)=S)cccc2)cccc1 |
| InChI | InChI=1S/C22H20FN3OS/c23-20-12-6-4-11-19(20)16-27-21-13-7-5-10-18(21)15-25-26-22(28)24-14-17-8-2-1-3-9-17/h1-13,15H,14,16H2,(H2,24,26,28) |
| InChIK | UYRWHBNTZGHJRI-UHFFFAOYSA-N |
| TotalMolweight | 393.485 |
| Molweight | 393.485 |
| MonoisotopicMass | 393.13111 |
| CLogP | 4.7505 |
| CLogS | -5.792 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 317.04 |
| Relative PSA | 0.22846 |
| PolarSurfaceArea | 77.74 |
| Druglikeness | 0.90662 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| StereoCon |
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