(8Z)-4-(2,4-dichlorophenyl)-8-[(2,4-dichlorophenyl)methylidene]-3,4,4a,5,6,7-hexahydroquinazoline-2-thione
Formula:C21H16N2Cl4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(8Z)-4-(2,4-dichlorophenyl)-8-[(2,4-dichlorophenyl)methylidene]-3,4,4a,5,6,7-hexahydroquinazoline-2-thione is not a drug-like molecule.
| MolName | (8Z)-4-(2,4-dichlorophenyl)-8-[(2,4-dichlorophenyl)methylidene]-3,4,4a,5,6,7-hexahydroquinazoline-2-thione |
| MolecularFormula | C21H16N2Cl4S |
| Smiles | S=C(NC(C1CCC2)c(ccc(Cl)c3)c3Cl)N=C1/C2=C\c(ccc(Cl)c1)c1Cl |
| InChI | InChI=1S/C21H16Cl4N2S/c22-13-5-4-11(17(24)9-13)8-12-2-1-3-16-19(12)26-21(28)27-20(16)15-7-6-14(23)10-18(15)25/h4-10,16,20H,1-3H2,(H,27,28) |
| InChIK | BUOMOEBRYWSOAI-UHFFFAOYSA-N |
| TotalMolweight | 470.25 |
| Molweight | 470.25 |
| MonoisotopicMass | 467.978826 |
| CLogP | 6.8753 |
| CLogS | -7.841 |
| H Acceptors | 2 |
| H Donors | 1 |
| TotalSurfaceArea | 325.83 |
| Relative PSA | 0.15643 |
| PolarSurfaceArea | 56.48 |
| Druglikeness | -1.9484 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 2 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| BasicNitrogens | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - (8Z)-4-(2,4-dichlorophenyl)-8-[(2,4-dichlorophenyl)methylidene]-3,4,4a,5,6,7-hexahydroquinazoline-2-thione | 2 - (8Z)-4-(2,4-dichlorophenyl)-8-[(2,4-dichlorophenyl)methylidene]-3,4,4a,5,6,7-hexahydroquinazoline-2-thione
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off