1-benzyl-3-[(Z)-[3-(2-phenoxyethoxy)phenyl]methylideneamino]thiourea
Formula:C23H23N3O2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-benzyl-3-[(Z)-[3-(2-phenoxyethoxy)phenyl]methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-benzyl-3-[(Z)-[3-(2-phenoxyethoxy)phenyl]methylideneamino]thiourea |
| MolecularFormula | C23H23N3O2S |
| Smiles | S=C(NCc1ccccc1)N/N=C\c1cc(OCCOc2ccccc2)ccc1 |
| InChI | InChI=1S/C23H23N3O2S/c29-23(24-17-19-8-3-1-4-9-19)26-25-18-20-10-7-13-22(16-20)28-15-14-27-21-11-5-2-6-12-21/h1-13,16,18H,14-15,17H2,(H2,24,26,29) |
| InChIK | ATEWLERSHAAKEB-UHFFFAOYSA-N |
| TotalMolweight | 405.521 |
| Molweight | 405.521 |
| MonoisotopicMass | 405.151097 |
| CLogP | 4.6566 |
| CLogS | -5.405 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 334.45 |
| Relative PSA | 0.24646 |
| PolarSurfaceArea | 86.97 |
| Druglikeness | -4.6334 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.72414 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| StereoCon |
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