(3Z)-3-(carbamothioylhydrazinylidene)-N-[4-chloro-2-(trifluoromethyl)phenyl]butanamide
Formula:C12H12N4OClF3S
Mutagenic:low
Tumorigenic:none
Reproductive Effective:none
(3Z)-3-(carbamothioylhydrazinylidene)-N-[4-chloro-2-(trifluoromethyl)phenyl]butanamide is a drug-like molecule.
| MolName | (3Z)-3-(carbamothioylhydrazinylidene)-N-[4-chloro-2-(trifluoromethyl)phenyl]butanamide |
| MolecularFormula | C12H12N4OClF3S |
| Smiles | C/C(/CC(Nc(cc1)c(C(F)(F)F)cc1Cl)=O)=N/NC(N)=S |
| InChI | InChI=1S/C12H12ClF3N4OS/c1-6(19-20-11(17)22)4-10(21)18-9-3-2-7(13)5-8(9)12(14,15)16/h2-3,5H,4H2,1H3,(H,18,21)(H3,17,20,22) |
| InChIK | DYBCULMZPQWAIG-UHFFFAOYSA-N |
| TotalMolweight | 352.767 |
| Molweight | 352.767 |
| MonoisotopicMass | 352.037242 |
| CLogP | 2.6125 |
| CLogS | -4.622 |
| H Acceptors | 5 |
| H Donors | 3 |
| TotalSurfaceArea | 249.03 |
| Relative PSA | 0.36437 |
| PolarSurfaceArea | 111.6 |
| Druglikeness | -4.3061 |
| Mutagenic | low |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
Click to Load Molecule:
1 - (3Z)-3-(carbamothioylhydrazinylidene)-N-[4-chloro-2-(trifluoromethyl)phenyl]butanamide | 2 - (3Z)-3-(carbamothioylhydrazinylidene)-N-[4-chloro-2-(trifluoromethyl)phenyl]butanamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off