3,5-dichloro-N-[(Z)-(4,6-dichloro-2H-thiochromen-3-yl)methylideneamino]pyridin-4-amine
Formula:C15H9N3Cl4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
3,5-dichloro-N-[(Z)-(4,6-dichloro-2H-thiochromen-3-yl)methylideneamino]pyridin-4-amine is not a drug-like molecule.
| MolName | 3,5-dichloro-N-[(Z)-(4,6-dichloro-2H-thiochromen-3-yl)methylideneamino]pyridin-4-amine |
| MolecularFormula | C15H9N3Cl4S |
| Smiles | Clc(cc1)cc2c1SCC(/C=N\Nc(c(Cl)cnc1)c1Cl)=C2Cl |
| InChI | InChI=1S/C15H9Cl4N3S/c16-9-1-2-13-10(3-9)14(19)8(7-23-13)4-21-22-15-11(17)5-20-6-12(15)18/h1-6H,7H2,(H,20,22) |
| InChIK | GRHLNUXTBMJGLL-UHFFFAOYSA-N |
| TotalMolweight | 405.135 |
| Molweight | 405.135 |
| MonoisotopicMass | 402.927125 |
| CLogP | 5.6587 |
| CLogS | -4.753 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 270.35 |
| Relative PSA | 0.19023 |
| PolarSurfaceArea | 62.58 |
| Druglikeness | 2.8845 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | allyl/benzyl chloride; imine/hydrazone of aldehyde |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 3,5-dichloro-N-[(Z)-(4,6-dichloro-2H-thiochromen-3-yl)methylideneamino]pyridin-4-amine | 2 - 3,5-dichloro-N-[(Z)-(4,6-dichloro-2H-thiochromen-3-yl)methylideneamino]pyridin-4-amine
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