N-[(Z)-quinolin-8-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
Formula:C20H17N5S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-quinolin-8-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is not a drug-like molecule.
| MolName | N-[(Z)-quinolin-8-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine |
| MolecularFormula | C20H17N5S |
| Smiles | C(CC1)Cc2c1sc1ncnc(N/N=C\c3cccc4cccnc34)c12 |
| InChI | InChI=1S/C20H17N5S/c1-2-9-16-15(8-1)17-19(22-12-23-20(17)26-16)25-24-11-14-6-3-5-13-7-4-10-21-18(13)14/h3-7,10-12H,1-2,8-9H2,(H,22,23,25) |
| InChIK | NJHVJLPZSYFEKB-UHFFFAOYSA-N |
| TotalMolweight | 359.456 |
| Molweight | 359.456 |
| MonoisotopicMass | 359.120465 |
| CLogP | 6.2195 |
| CLogS | -6.544 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 272.2 |
| Relative PSA | 0.28009 |
| PolarSurfaceArea | 91.3 |
| Druglikeness | -1.3412 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Sp3Atoms | 4 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - N-[(Z)-quinolin-8-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine | 2 - N-[(Z)-quinolin-8-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
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