1-[(Z)-(10-chloroanthracen-9-yl)methylideneamino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
Formula:C23H14N3Cl2F3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
1-[(Z)-(10-chloroanthracen-9-yl)methylideneamino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea is not a drug-like molecule.
| MolName | 1-[(Z)-(10-chloroanthracen-9-yl)methylideneamino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea |
| MolecularFormula | C23H14N3Cl2F3S |
| Smiles | FC(c(cc1)cc(NC(N/N=C\c(c2ccccc22)c(cccc3)c3c2Cl)=S)c1Cl)(F)F |
| InChI | InChI=1S/C23H14Cl2F3N3S/c24-19-10-9-13(23(26,27)28)11-20(19)30-22(32)31-29-12-18-14-5-1-3-7-16(14)21(25)17-8-4-2-6-15(17)18/h1-12H,(H2,30,31,32) |
| InChIK | AADHEDDFQDSUPS-UHFFFAOYSA-N |
| TotalMolweight | 492.351 |
| Molweight | 492.351 |
| MonoisotopicMass | 491.023755 |
| CLogP | 8.0413 |
| CLogS | -9.783 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 342.91 |
| Relative PSA | 0.18206 |
| PolarSurfaceArea | 68.51 |
| Druglikeness | -4.9264 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 2 |
| Symmetricatoms | 8 |
| StereoCon |
Click to Load Molecule:
1 - 1-[(Z)-(10-chloroanthracen-9-yl)methylideneamino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea | 2 - 1-[(Z)-(10-chloroanthracen-9-yl)methylideneamino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off