1-benzyl-3-[(Z)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
Formula:C22H18N3OBrCl2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-benzyl-3-[(Z)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea is not a drug-like molecule.
| MolName | 1-benzyl-3-[(Z)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea |
| MolecularFormula | C22H18N3OBrCl2S |
| Smiles | S=C(NCc1ccccc1)N/N=C\c(cc(cc1)Br)c1OCc(ccc(Cl)c1)c1Cl |
| InChI | InChI=1S/C22H18BrCl2N3OS/c23-18-7-9-21(29-14-16-6-8-19(24)11-20(16)25)17(10-18)13-27-28-22(30)26-12-15-4-2-1-3-5-15/h1-11,13H,12,14H2,(H2,26,28,30) |
| InChIK | WUFAGLBTXPPRPX-UHFFFAOYSA-N |
| TotalMolweight | 523.281 |
| Molweight | 523.281 |
| MonoisotopicMass | 520.973097 |
| CLogP | 6.5869 |
| CLogS | -7.784 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 360.16 |
| Relative PSA | 0.20111 |
| PolarSurfaceArea | 77.74 |
| Druglikeness | 0.51681 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - 1-benzyl-3-[(Z)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea | 2 - 1-benzyl-3-[(Z)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
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