1-(2,5-dichlorophenyl)-3-[(Z)-[4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylideneamino]thiourea
Formula:C19H12N5OCl2F3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
1-(2,5-dichlorophenyl)-3-[(Z)-[4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylideneamino]thiourea is not a drug-like molecule.
| MolName | 1-(2,5-dichlorophenyl)-3-[(Z)-[4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylideneamino]thiourea |
| MolecularFormula | C19H12N5OCl2F3S |
| Smiles | FC(c1ccnc(Oc2ccc(/C=N\NC(Nc(cc(cc3)Cl)c3Cl)=S)cc2)n1)(F)F |
| InChI | InChI=1S/C19H12Cl2F3N5OS/c20-12-3-6-14(21)15(9-12)27-18(31)29-26-10-11-1-4-13(5-2-11)30-17-25-8-7-16(28-17)19(22,23)24/h1-10H,(H2,27,29,31) |
| InChIK | CDWHWXCEFOVPNI-UHFFFAOYSA-N |
| TotalMolweight | 486.304 |
| Molweight | 486.304 |
| MonoisotopicMass | 485.009168 |
| CLogP | 5.9084 |
| CLogS | -8.159 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 340.99 |
| Relative PSA | 0.27675 |
| PolarSurfaceArea | 103.52 |
| Druglikeness | -5.0747 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.6129 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 2 |
| StereoCon |
Click to Load Molecule:
1 - 1-(2,5-dichlorophenyl)-3-[(Z)-[4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylideneamino]thiourea | 2 - 1-(2,5-dichlorophenyl)-3-[(Z)-[4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylideneamino]thiourea
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off