1-benzyl-3-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]thiourea
Formula:C22H21N3OS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-benzyl-3-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-benzyl-3-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]thiourea |
| MolecularFormula | C22H21N3OS |
| Smiles | S=C(NCc1ccccc1)N/N=C\c1cc(OCc2ccccc2)ccc1 |
| InChI | InChI=1S/C22H21N3OS/c27-22(23-15-18-8-3-1-4-9-18)25-24-16-20-12-7-13-21(14-20)26-17-19-10-5-2-6-11-19/h1-14,16H,15,17H2,(H2,23,25,27) |
| InChIK | QMRILPKTKJOGRE-UHFFFAOYSA-N |
| TotalMolweight | 375.495 |
| Molweight | 375.495 |
| MonoisotopicMass | 375.140532 |
| CLogP | 4.6497 |
| CLogS | -5.478 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 310.69 |
| Relative PSA | 0.23313 |
| PolarSurfaceArea | 77.74 |
| Druglikeness | 2.2466 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.7037 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| StereoCon |
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