1-[(Z)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
Formula:C21H17N3OCl2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea is not a drug-like molecule.
| MolName | 1-[(Z)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea |
| MolecularFormula | C21H17N3OCl2S |
| Smiles | S=C(Nc1ccccc1)N/N=C\c1cccc(OCc(c(Cl)ccc2)c2Cl)c1 |
| InChI | InChI=1S/C21H17Cl2N3OS/c22-19-10-5-11-20(23)18(19)14-27-17-9-4-6-15(12-17)13-24-26-21(28)25-16-7-2-1-3-8-16/h1-13H,14H2,(H2,25,26,28) |
| InChIK | HPABBEVMGIYPIH-UHFFFAOYSA-N |
| TotalMolweight | 430.358 |
| Molweight | 430.358 |
| MonoisotopicMass | 429.046936 |
| CLogP | 6.1523 |
| CLogS | -7.134 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 327.77 |
| Relative PSA | 0.22098 |
| PolarSurfaceArea | 77.74 |
| Druglikeness | 1.8662 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 5 |
| StereoCon |
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1 - 1-[(Z)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea | 2 - 1-[(Z)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
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