(8E)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione
Formula:C21H18N2F2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(8E)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione is a drug-like molecule.
| MolName | (8E)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione |
| MolecularFormula | C21H18N2F2S |
| Smiles | Fc1ccc(C(C(CCC/C2=C\c(cc3)ccc3F)=C2N2)NC2=S)cc1 |
| InChI | InChI=1S/C21H18F2N2S/c22-16-8-4-13(5-9-16)12-15-2-1-3-18-19(24-21(26)25-20(15)18)14-6-10-17(23)11-7-14/h4-12,19H,1-3H2,(H2,24,25,26)/t19-/m0/s1 |
| InChIK | JDCHOZXTHQAWCS-IBGZPJMESA-N |
| TotalMolweight | 368.45 |
| Molweight | 368.45 |
| MonoisotopicMass | 368.115874 |
| CLogP | 4.8506 |
| CLogS | -5.476 |
| H Acceptors | 2 |
| H Donors | 2 |
| TotalSurfaceArea | 275.76 |
| Relative PSA | 0.18465 |
| PolarSurfaceArea | 56.15 |
| Druglikeness | -3.27 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.57692 |
| 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 |
| Symmetricatoms | 4 |
| StereoCon | racemate |
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1 - (8E)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione | 2 - (8E)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione
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