1-[(Z)-anthracen-9-ylmethylideneamino]-3-phenylthiourea
Formula:C22H17N3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
1-[(Z)-anthracen-9-ylmethylideneamino]-3-phenylthiourea is not a drug-like molecule.
| MolName | 1-[(Z)-anthracen-9-ylmethylideneamino]-3-phenylthiourea |
| MolecularFormula | C22H17N3S |
| Smiles | S=C(Nc1ccccc1)N/N=C\c1c(cccc2)c2cc2ccccc12 |
| InChI | InChI=1S/C22H17N3S/c26-22(24-18-10-2-1-3-11-18)25-23-15-21-19-12-6-4-8-16(19)14-17-9-5-7-13-20(17)21/h1-15H,(H2,24,25,26) |
| InChIK | IOXANBGTOKHNTB-UHFFFAOYSA-N |
| TotalMolweight | 355.464 |
| Molweight | 355.464 |
| MonoisotopicMass | 355.114317 |
| CLogP | 5.981 |
| CLogS | -7.533 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 282.61 |
| Relative PSA | 0.22091 |
| PolarSurfaceArea | 68.51 |
| Druglikeness | 2.2325 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 1 |
| Symmetricatoms | 8 |
| StereoCon |
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