1-benzyl-3-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]thiourea
Formula:C22H20N3OBrS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-benzyl-3-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]thiourea is not a drug-like molecule.
| MolName | 1-benzyl-3-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]thiourea |
| MolecularFormula | C22H20N3OBrS |
| Smiles | S=C(NCc1ccccc1)N/N=C\c(cc(cc1)Br)c1OCc1ccccc1 |
| InChI | InChI=1S/C22H20BrN3OS/c23-20-11-12-21(27-16-18-9-5-2-6-10-18)19(13-20)15-25-26-22(28)24-14-17-7-3-1-4-8-17/h1-13,15H,14,16H2,(H2,24,26,28) |
| InChIK | BNWGRJMEBOUQFG-UHFFFAOYSA-N |
| TotalMolweight | 454.391 |
| Molweight | 454.391 |
| MonoisotopicMass | 453.051043 |
| CLogP | 5.3749 |
| CLogS | -6.312 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 329.32 |
| Relative PSA | 0.21994 |
| PolarSurfaceArea | 77.74 |
| Druglikeness | 0.45662 |
| 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 | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| StereoCon |
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