1-(3,4-dichlorophenyl)-3-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]thiourea
Formula:C15H11N3OCl2F2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-(3,4-dichlorophenyl)-3-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-(3,4-dichlorophenyl)-3-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]thiourea |
| MolecularFormula | C15H11N3OCl2F2S |
| Smiles | FC(Oc1c(/C=N\NC(Nc(cc2)cc(Cl)c2Cl)=S)cccc1)F |
| InChI | InChI=1S/C15H11Cl2F2N3OS/c16-11-6-5-10(7-12(11)17)21-15(24)22-20-8-9-3-1-2-4-13(9)23-14(18)19/h1-8,14H,(H2,21,22,24) |
| InChIK | PMTOPYZXYXKHFJ-UHFFFAOYSA-N |
| TotalMolweight | 390.24 |
| Molweight | 390.24 |
| MonoisotopicMass | 388.996792 |
| CLogP | 4.9736 |
| CLogS | -6.415 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 279.45 |
| Relative PSA | 0.25919 |
| PolarSurfaceArea | 77.74 |
| Druglikeness | -0.62036 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 1 |
| StereoCon |
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1 - 1-(3,4-dichlorophenyl)-3-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]thiourea | 2 - 1-(3,4-dichlorophenyl)-3-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]thiourea
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