1-[(Z)-[4-[2-(4-bromophenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]-3-phenylthiourea
Formula:C22H18N3O2BrCl2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-[4-[2-(4-bromophenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]-3-phenylthiourea is not a drug-like molecule.
| MolName | 1-[(Z)-[4-[2-(4-bromophenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]-3-phenylthiourea |
| MolecularFormula | C22H18N3O2BrCl2S |
| Smiles | S=C(Nc1ccccc1)N/N=C\c(cc1Cl)cc(Cl)c1OCCOc(cc1)ccc1Br |
| InChI | InChI=1S/C22H18BrCl2N3O2S/c23-16-6-8-18(9-7-16)29-10-11-30-21-19(24)12-15(13-20(21)25)14-26-28-22(31)27-17-4-2-1-3-5-17/h1-9,12-14H,10-11H2,(H2,27,28,31) |
| InChIK | JIZKMPWTTLZKKA-UHFFFAOYSA-N |
| TotalMolweight | 539.28 |
| Molweight | 539.28 |
| MonoisotopicMass | 536.968012 |
| CLogP | 6.8844 |
| CLogS | -7.895 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 370.16 |
| Relative PSA | 0.22269 |
| PolarSurfaceArea | 86.97 |
| Druglikeness | -6.8038 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.70968 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 7 |
| StereoCon |
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1 - 1-[(Z)-[4-[2-(4-bromophenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]-3-phenylthiourea | 2 - 1-[(Z)-[4-[2-(4-bromophenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]-3-phenylthiourea
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