1-[(Z)-anthracen-9-ylmethylideneamino]-3-(3-chlorophenyl)thiourea
Formula:C22H16N3ClS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
1-[(Z)-anthracen-9-ylmethylideneamino]-3-(3-chlorophenyl)thiourea is not a drug-like molecule.
| MolName | 1-[(Z)-anthracen-9-ylmethylideneamino]-3-(3-chlorophenyl)thiourea |
| MolecularFormula | C22H16N3ClS |
| Smiles | S=C(Nc1cccc(Cl)c1)N/N=C\c1c(cccc2)c2cc2ccccc12 |
| InChI | InChI=1S/C22H16ClN3S/c23-17-8-5-9-18(13-17)25-22(27)26-24-14-21-19-10-3-1-6-15(19)12-16-7-2-4-11-20(16)21/h1-14H,(H2,25,26,27) |
| InChIK | MGLGWXRHJMTNMP-UHFFFAOYSA-N |
| TotalMolweight | 389.909 |
| Molweight | 389.909 |
| MonoisotopicMass | 389.075344 |
| CLogP | 6.587 |
| CLogS | -8.269 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 298.03 |
| Relative PSA | 0.20948 |
| PolarSurfaceArea | 68.51 |
| Druglikeness | 2.2636 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 1 |
| Symmetricatoms | 6 |
| StereoCon |
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