1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-phenylthiourea
Formula:C15H13N3OF2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-phenylthiourea is a drug-like molecule.
| MolName | 1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-phenylthiourea |
| MolecularFormula | C15H13N3OF2S |
| Smiles | FC(Oc1ccc(/C=N\NC(Nc2ccccc2)=S)cc1)F |
| InChI | InChI=1S/C15H13F2N3OS/c16-14(17)21-13-8-6-11(7-9-13)10-18-20-15(22)19-12-4-2-1-3-5-12/h1-10,14H,(H2,19,20,22) |
| InChIK | CYHABFBWOLZZEW-UHFFFAOYSA-N |
| TotalMolweight | 321.35 |
| Molweight | 321.35 |
| MonoisotopicMass | 321.074738 |
| CLogP | 3.7616 |
| CLogS | -4.943 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 248.61 |
| Relative PSA | 0.29134 |
| PolarSurfaceArea | 77.74 |
| Druglikeness | -0.66757 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.72727 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 5 |
| StereoCon |
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1 - 1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-phenylthiourea | 2 - 1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-phenylthiourea
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