1-(4-fluorophenyl)-3-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]thiourea
Formula:C15H11N3F4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-(4-fluorophenyl)-3-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-(4-fluorophenyl)-3-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]thiourea |
| MolecularFormula | C15H11N3F4S |
| Smiles | FC(c1c(/C=N\NC(Nc(cc2)ccc2F)=S)cccc1)(F)F |
| InChI | InChI=1S/C15H11F4N3S/c16-11-5-7-12(8-6-11)21-14(23)22-20-9-10-3-1-2-4-13(10)15(17,18)19/h1-9H,(H2,21,22,23) |
| InChIK | HFRSIFFKDUWGEQ-UHFFFAOYSA-N |
| TotalMolweight | 341.331 |
| Molweight | 341.331 |
| MonoisotopicMass | 341.060979 |
| CLogP | 4.5413 |
| CLogS | -5.413 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 249.22 |
| Relative PSA | 0.2505 |
| PolarSurfaceArea | 68.51 |
| Druglikeness | -4.9575 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| StereoCon |
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