(8Z)-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione
Formula:C21H18N2Cl2S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(8Z)-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione is not a drug-like molecule.
| MolName | (8Z)-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione |
| MolecularFormula | C21H18N2Cl2S |
| Smiles | S=C1NC(/C(/CCC2)=C\c(cccc3)c3Cl)=C2C(c(cccc2)c2Cl)N1 |
| InChI | InChI=1S/C21H18Cl2N2S/c22-17-10-3-1-6-13(17)12-14-7-5-9-16-19(14)24-21(26)25-20(16)15-8-2-4-11-18(15)23/h1-4,6,8,10-12,20H,5,7,9H2,(H2,24,25,26)/t20-/m0/s1 |
| InChIK | UIQCYTITLDJBFE-FQEVSTJZSA-N |
| TotalMolweight | 401.36 |
| Molweight | 401.36 |
| MonoisotopicMass | 400.056772 |
| CLogP | 5.861 |
| CLogS | -6.32 |
| H Acceptors | 2 |
| H Donors | 2 |
| TotalSurfaceArea | 293.9 |
| Relative PSA | 0.17326 |
| PolarSurfaceArea | 56.15 |
| Druglikeness | -1.8523 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 1 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| StereoCon | racemate |
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1 - (8Z)-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione | 2 - (8Z)-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione
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