N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
Formula:C18H15N4O2BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is not a drug-like molecule.
| MolName | N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine |
| MolecularFormula | C18H15N4O2BrS |
| Smiles | Brc1c(/C=N\Nc2ncnc3c2c(CCCC2)c2s3)cc2OCOc2c1 |
| InChI | InChI=1S/C18H15BrN4O2S/c19-12-6-14-13(24-9-25-14)5-10(12)7-22-23-17-16-11-3-1-2-4-15(11)26-18(16)21-8-20-17/h5-8H,1-4,9H2,(H,20,21,23) |
| InChIK | DBDHCCGCXLPMFT-UHFFFAOYSA-N |
| TotalMolweight | 431.313 |
| Molweight | 431.313 |
| MonoisotopicMass | 430.009907 |
| CLogP | 6.7401 |
| CLogS | -7.383 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 277.73 |
| Relative PSA | 0.30702 |
| PolarSurfaceArea | 96.87 |
| Druglikeness | -3.3795 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| 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)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine | 2 - N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
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