MolName : N-(1,3-benzodioxol-5-yl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide |
MolecularFormula : C21H24N3O2S |
Smiles : S=C(Nc(cc1)cc2c1OCO2)N1CC[NH+](C/C=C/c2ccccc2)CC1 |
InChI : InChI=1S/C21H23N3O2S/c27-21(22-18-8-9-19-20(15-18)26-16-25-19)24-13-11-23(12-14-24)10-4-7-17-5-2-1-3-6-17/h1-9,15H,10-14,16H2,(H,22,27)/p+1 |
InChIK : SGYLOBLJHUBVMU-UHFFFAOYSA-O |
TotalMolweight : 382.507 |
Molweight : 382.507 |
MonoisotopicMass : 382.158922 |
CLogP : 2.0149 |
CLogS : -3.979 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 313.89 |
Relative PSA : 0.25678 |
PolarSurfaceArea : 70.26 |
Druglikeness : 1.3645 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : thio-amide/urea |
Shape Index : 0.66667 |
Fragments : 1 |
Non HAtoms : 27 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 4 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 10 |
Symmetricatoms : 4 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |