N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
Formula:C21H17N4OBrS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is not a drug-like molecule.
| MolName | N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine |
| MolecularFormula | C21H17N4OBrS |
| Smiles | Brc(cc1)ccc1-c1ccc(/C=N\Nc2ncnc3c2c(CCCC2)c2s3)o1 |
| InChI | InChI=1S/C21H17BrN4OS/c22-14-7-5-13(6-8-14)17-10-9-15(27-17)11-25-26-20-19-16-3-1-2-4-18(16)28-21(19)24-12-23-20/h5-12H,1-4H2,(H,23,24,26) |
| InChIK | MKZNPHZPHXBCMG-UHFFFAOYSA-N |
| TotalMolweight | 453.363 |
| Molweight | 453.363 |
| MonoisotopicMass | 452.030642 |
| CLogP | 7.5676 |
| CLogS | -8.132 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 306.92 |
| Relative PSA | 0.25863 |
| PolarSurfaceArea | 91.55 |
| Druglikeness | -1.3557 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
Click to Load Molecule:
1 - N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine | 2 - N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
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