1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
Formula:C16H12N3OF5S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea is a drug-like molecule.
| MolName | 1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea |
| MolecularFormula | C16H12N3OF5S |
| Smiles | FC(Oc1ccc(/C=N\NC(Nc2c(C(F)(F)F)cccc2)=S)cc1)F |
| InChI | InChI=1S/C16H12F5N3OS/c17-14(18)25-11-7-5-10(6-8-11)9-22-24-15(26)23-13-4-2-1-3-12(13)16(19,20)21/h1-9,14H,(H2,23,24,26) |
| InChIK | CNUNTVAPCQKEJL-UHFFFAOYSA-N |
| TotalMolweight | 389.347 |
| Molweight | 389.347 |
| MonoisotopicMass | 389.062122 |
| CLogP | 4.6099 |
| CLogS | -5.721 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 278.07 |
| Relative PSA | 0.26047 |
| PolarSurfaceArea | 77.74 |
| Druglikeness | -4.8176 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 5 |
| StereoCon |
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1 - 1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea | 2 - 1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
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