N-(furan-2-ylmethyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide
Molecular Formula : C19H24N3OS | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |N-(furan-2-ylmethyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide is a drug-like molecule.
MolName : N-(furan-2-ylmethyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide |
MolecularFormula : C19H24N3OS |
Smiles : S=C(NCc1ccco1)N1CC[NH+](C/C=C/c2ccccc2)CC1 |
InChI : InChI=1S/C19H23N3OS/c24-19(20-16-18-9-5-15-23-18)22-13-11-21(12-14-22)10-4-8-17-6-2-1-3-7-17/h1-9,15H,10-14,16H2,(H,20,24)/p+1 |
InChIK : GMPZVJIOGUGWDI-UHFFFAOYSA-O |
TotalMolweight : 342.486 |
Molweight : 342.486 |
MonoisotopicMass : 342.164007 |
CLogP : 0.8016 |
CLogS : -2.766 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 297.08 |
Relative PSA : 0.25148 |
PolarSurfaceArea : 64.94 |
Druglikeness : 1.707 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : thio-amide/urea |
Shape Index : 0.70833 |
Fragments : 1 |
Non HAtoms : 24 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 5 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 8 |
Symmetricatoms : 4 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |