2,4,6-trichloro-N-[(Z)-[4-(2-phenylethynyl)thiophen-2-yl]methylideneamino]aniline
Formula:C19H11N2Cl3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
2,4,6-trichloro-N-[(Z)-[4-(2-phenylethynyl)thiophen-2-yl]methylideneamino]aniline is not a drug-like molecule.
| MolName | 2,4,6-trichloro-N-[(Z)-[4-(2-phenylethynyl)thiophen-2-yl]methylideneamino]aniline |
| MolecularFormula | C19H11N2Cl3S |
| Smiles | Clc(cc1Cl)cc(Cl)c1N/N=C\c1cc(C#Cc2ccccc2)cs1 |
| InChI | InChI=1S/C19H11Cl3N2S/c20-15-9-17(21)19(18(22)10-15)24-23-11-16-8-14(12-25-16)7-6-13-4-2-1-3-5-13/h1-5,8-12,24H |
| InChIK | YBZPCQKYVIDEGH-UHFFFAOYSA-N |
| TotalMolweight | 405.735 |
| Molweight | 405.735 |
| MonoisotopicMass | 403.970849 |
| CLogP | 8.7095 |
| CLogS | -6.403 |
| H Acceptors | 2 |
| H Donors | 1 |
| TotalSurfaceArea | 301 |
| Relative PSA | 0.14395 |
| PolarSurfaceArea | 52.63 |
| Druglikeness | 0.049139 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | low |
| Nasty Functions | imine/hydrazone of aldehyde; polyhalo aromatic ring |
| Shape Index | 0.68 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 5 |
| StereoCon |
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1 - 2,4,6-trichloro-N-[(Z)-[4-(2-phenylethynyl)thiophen-2-yl]methylideneamino]aniline | 2 - 2,4,6-trichloro-N-[(Z)-[4-(2-phenylethynyl)thiophen-2-yl]methylideneamino]aniline
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