3-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzofuro[2,3-d]pyrimidine-4-thione
Formula:C21H15N3O2Cl2S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
3-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzofuro[2,3-d]pyrimidine-4-thione is not a drug-like molecule.
| MolName | 3-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzofuro[2,3-d]pyrimidine-4-thione |
| MolecularFormula | C21H15N3O2Cl2S |
| Smiles | S=C(c1c(N=C2)oc3c1CCCC3)N2/N=C\c1ccc(-c2cccc(Cl)c2Cl)o1 |
| InChI | InChI=1S/C21H15Cl2N3O2S/c22-15-6-3-5-14(19(15)23)17-9-8-12(27-17)10-25-26-11-24-20-18(21(26)29)13-4-1-2-7-16(13)28-20/h3,5-6,8-11H,1-2,4,7H2 |
| InChIK | OBAKAXYUMJKDEL-UHFFFAOYSA-N |
| TotalMolweight | 444.341 |
| Molweight | 444.341 |
| MonoisotopicMass | 443.026201 |
| CLogP | 5.6498 |
| CLogS | -7.96 |
| H Acceptors | 5 |
| TotalSurfaceArea | 323.57 |
| Relative PSA | 0.25586 |
| PolarSurfaceArea | 86.33 |
| Druglikeness | 1.3997 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 5 |
| StereoCon |
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1 - 3-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzofuro[2,3-d]pyrimidine-4-thione | 2 - 3-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzofuro[2,3-d]pyrimidine-4-thione
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