1-[(Z)-(10-chloroanthracen-9-yl)methylideneamino]-3-pyridin-3-ylthiourea
Formula:C21H15N4ClS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
1-[(Z)-(10-chloroanthracen-9-yl)methylideneamino]-3-pyridin-3-ylthiourea is not a drug-like molecule.
| MolName | 1-[(Z)-(10-chloroanthracen-9-yl)methylideneamino]-3-pyridin-3-ylthiourea |
| MolecularFormula | C21H15N4ClS |
| Smiles | S=C(Nc1cnccc1)N/N=C\c(c1ccccc11)c(cccc2)c2c1Cl |
| InChI | InChI=1S/C21H15ClN4S/c22-20-17-9-3-1-7-15(17)19(16-8-2-4-10-18(16)20)13-24-26-21(27)25-14-6-5-11-23-12-14/h1-13H,(H2,25,26,27) |
| InChIK | OKPUQPLKOQBCDT-UHFFFAOYSA-N |
| TotalMolweight | 390.897 |
| Molweight | 390.897 |
| MonoisotopicMass | 390.070593 |
| CLogP | 5.5861 |
| CLogS | -7.474 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 296.79 |
| Relative PSA | 0.24731 |
| PolarSurfaceArea | 81.4 |
| 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 | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 1 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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