N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
Formula:C18H16N4O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is not a drug-like molecule.
| MolName | N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine |
| MolecularFormula | C18H16N4O2S |
| Smiles | C1Oc(cc(/C=N\Nc2c(c(CCCC3)c3s3)c3ncn2)cc2)c2O1 |
| InChI | InChI=1S/C18H16N4O2S/c1-2-4-15-12(3-1)16-17(19-9-20-18(16)25-15)22-21-8-11-5-6-13-14(7-11)24-10-23-13/h5-9H,1-4,10H2,(H,19,20,22) |
| InChIK | LTBQBNSWRQCQSG-UHFFFAOYSA-N |
| TotalMolweight | 352.417 |
| Molweight | 352.417 |
| MonoisotopicMass | 352.099396 |
| CLogP | 6.0149 |
| CLogS | -6.549 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 259.1 |
| Relative PSA | 0.3291 |
| PolarSurfaceArea | 96.87 |
| Druglikeness | -1.5895 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 7 |
| Aromatic Nitrogens | 2 |
| StereoCon |
Click to Load Molecule:
1 - N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine | 2 - N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
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