[4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]phenyl]methyl N'-(4-fluorophenyl)carbamimidothioate
Formula:C22H17N2ClF2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
[4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]phenyl]methyl N'-(4-fluorophenyl)carbamimidothioate is not a drug-like molecule.
| MolName | [4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]phenyl]methyl N'-(4-fluorophenyl)carbamimidothioate |
| MolecularFormula | C22H17N2ClF2S |
| Smiles | N/C(/SCc1ccc(/C=C/c(c(F)ccc2)c2Cl)cc1)=N\c(cc1)ccc1F |
| InChI | InChI=1S/C22H17ClF2N2S/c23-20-2-1-3-21(25)19(20)13-8-15-4-6-16(7-5-15)14-28-22(26)27-18-11-9-17(24)10-12-18/h1-13H,14H2,(H2,26,27) |
| InChIK | HNZDQZPHTSYUNF-UHFFFAOYSA-N |
| TotalMolweight | 414.906 |
| Molweight | 414.906 |
| MonoisotopicMass | 414.076901 |
| CLogP | 5.8531 |
| CLogS | -7.642 |
| H Acceptors | 2 |
| H Donors | 1 |
| TotalSurfaceArea | 310.14 |
| Relative PSA | 0.14274 |
| PolarSurfaceArea | 63.68 |
| Druglikeness | -1.3042 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.67857 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| StereoCon |
Click to Load Molecule:
1 - [4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]phenyl]methyl N'-(4-fluorophenyl)carbamimidothioate | 2 - [4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]phenyl]methyl N'-(4-fluorophenyl)carbamimidothioate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off