3-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
Formula:C18H14N3O3BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is a drug-like molecule.
| MolName | 3-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one |
| MolecularFormula | C18H14N3O3BrS |
| Smiles | O=C(c1c(N=C2)sc3c1CCCC3)N2/N=C\c(cc1OCOc1c1)c1Br |
| InChI | InChI=1S/C18H14BrN3O3S/c19-12-6-14-13(24-9-25-14)5-10(12)7-21-22-8-20-17-16(18(22)23)11-3-1-2-4-15(11)26-17/h5-8H,1-4,9H2 |
| InChIK | NBRFKHPIYQDGLB-UHFFFAOYSA-N |
| TotalMolweight | 432.297 |
| Molweight | 432.297 |
| MonoisotopicMass | 430.993923 |
| CLogP | 4.5216 |
| CLogS | -6.596 |
| H Acceptors | 6 |
| TotalSurfaceArea | 273.46 |
| Relative PSA | 0.29244 |
| PolarSurfaceArea | 91.73 |
| Druglikeness | -0.58408 |
| 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 | 2 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 7 |
| StereoCon |
Click to Load Molecule:
1 - 3-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one | 2 - 3-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
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