(E)-2-[(2-chloro-6-fluorophenyl)methylamino]-3-(thiophen-2-ylmethylideneamino)but-2-enedinitrile
Formula:C16H10N4ClFS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-[(2-chloro-6-fluorophenyl)methylamino]-3-(thiophen-2-ylmethylideneamino)but-2-enedinitrile is a drug-like molecule.
| MolName | (E)-2-[(2-chloro-6-fluorophenyl)methylamino]-3-(thiophen-2-ylmethylideneamino)but-2-enedinitrile |
| MolecularFormula | C16H10N4ClFS |
| Smiles | N#C/C(/NCc(c(F)ccc1)c1Cl)=C(/C#N)\N=C\c1cccs1 |
| InChI | InChI=1S/C16H10ClFN4S/c17-13-4-1-5-14(18)12(13)10-22-16(8-20)15(7-19)21-9-11-3-2-6-23-11/h1-6,9,22H,10H2 |
| InChIK | QDEKHCGWPSJCRF-UHFFFAOYSA-N |
| TotalMolweight | 344.8 |
| Molweight | 344.8 |
| MonoisotopicMass | 344.029871 |
| CLogP | 3.8119 |
| CLogS | -5.648 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 267.05 |
| Relative PSA | 0.26381 |
| PolarSurfaceArea | 100.21 |
| Druglikeness | -3.9455 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| BasicNitrogens | 2 |
| StereoCon |
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1 - (E)-2-[(2-chloro-6-fluorophenyl)methylamino]-3-(thiophen-2-ylmethylideneamino)but-2-enedinitrile | 2 - (E)-2-[(2-chloro-6-fluorophenyl)methylamino]-3-(thiophen-2-ylmethylideneamino)but-2-enedinitrile
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