N-(4-chlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide
Molecular Formula : C20H23N3ClS | Mutagenic : none | Tumorigenic : none | Reproductive Effective : low |N-(4-chlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide is a drug-like molecule.
MolName : N-(4-chlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide |
MolecularFormula : C20H23N3ClS |
Smiles : S=C(Nc(cc1)ccc1Cl)N1CC[NH+](C/C=C/c2ccccc2)CC1 |
InChI : InChI=1S/C20H22ClN3S/c21-18-8-10-19(11-9-18)22-20(25)24-15-13-23(14-16-24)12-4-7-17-5-2-1-3-6-17/h1-11H,12-16H2,(H,22,25)/p+1 |
InChIK : SMIGPYKOQPUVGK-UHFFFAOYSA-O |
TotalMolweight : 372.943 |
Molweight : 372.943 |
MonoisotopicMass : 372.130119 |
CLogP : 2.5095 |
CLogS : -4.004 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 309.05 |
Relative PSA : 0.19608 |
PolarSurfaceArea : 51.8 |
Druglikeness : 1.476 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : thio-amide/urea |
Shape Index : 0.72 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 7 |
Symmetricatoms : 6 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |