1-(4-chlorophenyl)-3-[(Z)-[3-(4-chlorophenyl)sulfanyl-5-(trifluoromethyl)pyridin-2-yl]methylideneamino]thiourea
Formula:C20H13N4Cl2F3S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-(4-chlorophenyl)-3-[(Z)-[3-(4-chlorophenyl)sulfanyl-5-(trifluoromethyl)pyridin-2-yl]methylideneamino]thiourea is not a drug-like molecule.
| MolName | 1-(4-chlorophenyl)-3-[(Z)-[3-(4-chlorophenyl)sulfanyl-5-(trifluoromethyl)pyridin-2-yl]methylideneamino]thiourea |
| MolecularFormula | C20H13N4Cl2F3S2 |
| Smiles | FC(c1cc(Sc(cc2)ccc2Cl)c(/C=N\NC(Nc(cc2)ccc2Cl)=S)nc1)(F)F |
| InChI | InChI=1S/C20H13Cl2F3N4S2/c21-13-1-5-15(6-2-13)28-19(30)29-27-11-17-18(9-12(10-26-17)20(23,24)25)31-16-7-3-14(22)4-8-16/h1-11H,(H2,28,29,30) |
| InChIK | BRKJUJXDNUDPEA-UHFFFAOYSA-N |
| TotalMolweight | 501.383 |
| Molweight | 501.383 |
| MonoisotopicMass | 499.991074 |
| CLogP | 6.5267 |
| CLogS | -7.586 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 349.72 |
| Relative PSA | 0.25989 |
| PolarSurfaceArea | 106.7 |
| Druglikeness | -4.5933 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.58065 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 1-(4-chlorophenyl)-3-[(Z)-[3-(4-chlorophenyl)sulfanyl-5-(trifluoromethyl)pyridin-2-yl]methylideneamino]thiourea | 2 - 1-(4-chlorophenyl)-3-[(Z)-[3-(4-chlorophenyl)sulfanyl-5-(trifluoromethyl)pyridin-2-yl]methylideneamino]thiourea
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