1-benzyl-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea
Formula:C21H19N3OS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-benzyl-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-benzyl-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea |
| MolecularFormula | C21H19N3OS |
| Smiles | S=C(NCc1ccccc1)N/N=C\c1cc(Oc2ccccc2)ccc1 |
| InChI | InChI=1S/C21H19N3OS/c26-21(22-15-17-8-3-1-4-9-17)24-23-16-18-10-7-13-20(14-18)25-19-11-5-2-6-12-19/h1-14,16H,15H2,(H2,22,24,26) |
| InChIK | YQPCHASEARRAST-UHFFFAOYSA-N |
| TotalMolweight | 361.468 |
| Molweight | 361.468 |
| MonoisotopicMass | 361.124882 |
| CLogP | 4.6972 |
| CLogS | -6.434 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 296.93 |
| Relative PSA | 0.24393 |
| PolarSurfaceArea | 77.74 |
| Druglikeness | 2.4982 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.69231 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| StereoCon |
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