MolName : N-[(4-chlorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide |
MolecularFormula : C21H25N3ClS |
Smiles : S=C(NCc(cc1)ccc1Cl)N1CC[NH+](C/C=C/c2ccccc2)CC1 |
InChI : InChI=1S/C21H24ClN3S/c22-20-10-8-19(9-11-20)17-23-21(26)25-15-13-24(14-16-25)12-4-7-18-5-2-1-3-6-18/h1-11H,12-17H2,(H,23,26)/p+1 |
InChIK : XLNJMHRTNYTNBI-UHFFFAOYSA-O |
TotalMolweight : 386.97 |
Molweight : 386.97 |
MonoisotopicMass : 386.145769 |
CLogP : 2.2189 |
CLogS : -3.82 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 322.81 |
Relative PSA : 0.18773 |
PolarSurfaceArea : 51.8 |
Druglikeness : 1.6023 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : thio-amide/urea |
Shape Index : 0.73077 |
Fragments : 1 |
Non HAtoms : 26 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
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 : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |