1-benzyl-3-[(Z)-[4-[2-(4-bromophenoxy)ethoxy]phenyl]methylideneamino]thiourea
Formula:C23H22N3O2BrS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-benzyl-3-[(Z)-[4-[2-(4-bromophenoxy)ethoxy]phenyl]methylideneamino]thiourea is not a drug-like molecule.
| MolName | 1-benzyl-3-[(Z)-[4-[2-(4-bromophenoxy)ethoxy]phenyl]methylideneamino]thiourea |
| MolecularFormula | C23H22N3O2BrS |
| Smiles | S=C(NCc1ccccc1)N/N=C\c(cc1)ccc1OCCOc(cc1)ccc1Br |
| InChI | InChI=1S/C23H22BrN3O2S/c24-20-8-12-22(13-9-20)29-15-14-28-21-10-6-19(7-11-21)17-26-27-23(30)25-16-18-4-2-1-3-5-18/h1-13,17H,14-16H2,(H2,25,27,30) |
| InChIK | OCBXSZKRKCURFA-UHFFFAOYSA-N |
| TotalMolweight | 484.417 |
| Molweight | 484.417 |
| MonoisotopicMass | 483.061608 |
| CLogP | 5.3818 |
| CLogS | -6.239 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 353.08 |
| Relative PSA | 0.23346 |
| PolarSurfaceArea | 86.97 |
| Druglikeness | -6.4234 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.76667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 6 |
| StereoCon |
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