N-(2-phenylethyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide
Molecular Formula : C22H28N3S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |N-(2-phenylethyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide is a drug-like molecule.
MolName : N-(2-phenylethyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide |
MolecularFormula : C22H28N3S |
Smiles : S=C(NCCc1ccccc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 |
InChI : InChI=1S/C22H27N3S/c26-22(23-14-13-21-10-5-2-6-11-21)25-18-16-24(17-19-25)15-7-12-20-8-3-1-4-9-20/h1-12H,13-19H2,(H,23,26)/p+1 |
InChIK : MQHZEXQCGDCGES-UHFFFAOYSA-O |
TotalMolweight : 366.551 |
Molweight : 366.551 |
MonoisotopicMass : 366.200392 |
CLogP : 2.043 |
CLogS : -3.196 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 321.15 |
Relative PSA : 0.1887 |
PolarSurfaceArea : 51.8 |
Druglikeness : 1.7863 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : thio-amide/urea |
Shape Index : 0.73077 |
Fragments : 1 |
Non HAtoms : 26 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 6 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 9 |
Symmetricatoms : 6 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |