[(Z)-[2-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
Formula:C15H12N3OCl3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
[(Z)-[2-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea is a drug-like molecule.
| MolName | [(Z)-[2-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea |
| MolecularFormula | C15H12N3OCl3S |
| Smiles | NC(N/N=C\c(cccc1)c1OCc(c(Cl)c(cc1)Cl)c1Cl)=S |
| InChI | InChI=1S/C15H12Cl3N3OS/c16-11-5-6-12(17)14(18)10(11)8-22-13-4-2-1-3-9(13)7-20-21-15(19)23/h1-7H,8H2,(H3,19,21,23) |
| InChIK | XJLRQQGULKMRAL-UHFFFAOYSA-N |
| TotalMolweight | 388.705 |
| Molweight | 388.705 |
| MonoisotopicMass | 386.976663 |
| CLogP | 4.6981 |
| CLogS | -6.447 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 280.49 |
| Relative PSA | 0.27181 |
| PolarSurfaceArea | 91.73 |
| Druglikeness | 1.861 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea; polyhalo aromatic ring |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| StereoCon |
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1 - [(Z)-[2-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea | 2 - [(Z)-[2-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
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