4-[(E)-3-phenylprop-2-enyl]-N-[3-(trifluoromethyl)phenyl]piperazin-4-ium-1-carbothioamide
Molecular Formula : C21H23N3F3S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |4-[(E)-3-phenylprop-2-enyl]-N-[3-(trifluoromethyl)phenyl]piperazin-4-ium-1-carbothioamide is a drug-like molecule.
MolName : 4-[(E)-3-phenylprop-2-enyl]-N-[3-(trifluoromethyl)phenyl]piperazin-4-ium-1-carbothioamide |
MolecularFormula : C21H23N3F3S |
Smiles : FC(c1cccc(NC(N2CC[NH+](C/C=C/c3ccccc3)CC2)=S)c1)(F)F |
InChI : InChI=1S/C21H22F3N3S/c22-21(23,24)18-9-4-10-19(16-18)25-20(28)27-14-12-26(13-15-27)11-5-8-17-6-2-1-3-7-17/h1-10,16H,11-15H2,(H,25,28)/p+1 |
InChIK : AWVDENVPPJPINI-UHFFFAOYSA-O |
TotalMolweight : 406.495 |
Molweight : 406.495 |
MonoisotopicMass : 406.156476 |
CLogP : 2.7518 |
CLogS : -4.046 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 323.09 |
Relative PSA : 0.18756 |
PolarSurfaceArea : 51.8 |
Druglikeness : -5.7873 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : thio-amide/urea |
Shape Index : 0.64286 |
Fragments : 1 |
Non HAtoms : 28 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 5 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 8 |
Symmetricatoms : 6 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
1 - 4-[(E)-3-phenylprop-2-enyl]-N-[3-(trifluoromethyl)phenyl]piperazin-4-ium-1-carbothioamide
2 - 4-[(E)-3-phenylprop-2-enyl]-N-[3-(trifluoromethyl)phenyl]piperazin-4-ium-1-carbothioamide
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |