4-chloro-N-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioyl]benzamide
Molecular Formula : C21H23N3OClS | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |4-chloro-N-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioyl]benzamide is a drug-like molecule.
MolName : 4-chloro-N-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioyl]benzamide |
MolecularFormula : C21H23N3OClS |
Smiles : O=C(c(cc1)ccc1Cl)NC(N1CC[NH+](C/C=C/c2ccccc2)CC1)=S |
InChI : InChI=1S/C21H22ClN3OS/c22-19-10-8-18(9-11-19)20(26)23-21(27)25-15-13-24(14-16-25)12-4-7-17-5-2-1-3-6-17/h1-11H,12-16H2,(H,23,26,27)/p+1 |
InChIK : QSBZYHAHRHCLBD-UHFFFAOYSA-O |
TotalMolweight : 400.953 |
Molweight : 400.953 |
MonoisotopicMass : 400.125034 |
CLogP : 2.3013 |
CLogS : -3.949 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 326.8 |
Relative PSA : 0.22534 |
PolarSurfaceArea : 68.87 |
Druglikeness : 2.6504 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : thio-amide/urea |
Shape Index : 0.7037 |
Fragments : 1 |
Non HAtoms : 27 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 7 |
Symmetricatoms : 6 |
Amides : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |