N-naphthalen-1-yl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide
Molecular Formula : C24H26N3S | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |N-naphthalen-1-yl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide is a drug-like molecule.
MolName : N-naphthalen-1-yl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide |
MolecularFormula : C24H26N3S |
Smiles : S=C(Nc1cccc2ccccc12)N1CC[NH+](C/C=C/c2ccccc2)CC1 |
InChI : InChI=1S/C24H25N3S/c28-24(25-23-14-6-12-21-11-4-5-13-22(21)23)27-18-16-26(17-19-27)15-7-10-20-8-2-1-3-9-20/h1-14H,15-19H2,(H,25,28)/p+1 |
InChIK : IEUCTEODZBJMPN-UHFFFAOYSA-O |
TotalMolweight : 388.557 |
Molweight : 388.557 |
MonoisotopicMass : 388.184742 |
CLogP : 3.0979 |
CLogS : -4.874 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 328.23 |
Relative PSA : 0.18463 |
PolarSurfaceArea : 51.8 |
Druglikeness : 1.4027 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : thio-amide/urea |
Shape Index : 0.64286 |
Fragments : 1 |
Non HAtoms : 28 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 4 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 16 |
Sp3Atoms : 7 |
Symmetricatoms : 4 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |