[(E)-(2,3,6-trichlorophenyl)methylideneamino]thiourea
Formula:C8H6N3Cl3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
[(E)-(2,3,6-trichlorophenyl)methylideneamino]thiourea is a drug-like molecule.
| MolName | [(E)-(2,3,6-trichlorophenyl)methylideneamino]thiourea |
| MolecularFormula | C8H6N3Cl3S |
| Smiles | NC(N/N=C/c(c(Cl)c(cc1)Cl)c1Cl)=S |
| InChI | InChI=1S/C8H6Cl3N3S/c9-5-1-2-6(10)7(11)4(5)3-13-14-8(12)15/h1-3H,(H3,12,14,15) |
| InChIK | IIQPMLIHMSCSMA-UHFFFAOYSA-N |
| TotalMolweight | 282.582 |
| Molweight | 282.582 |
| MonoisotopicMass | 280.934798 |
| CLogP | 3.35 |
| CLogS | -5.106 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 196.97 |
| Relative PSA | 0.33629 |
| PolarSurfaceArea | 82.5 |
| Druglikeness | 2.3 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea; polyhalo aromatic ring |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 15 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 2 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| StereoCon |
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