N-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioyl]furan-2-carboxamide
Molecular Formula : C19H22N3O2S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |N-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioyl]furan-2-carboxamide is a drug-like molecule.
MolName : N-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioyl]furan-2-carboxamide |
MolecularFormula : C19H22N3O2S |
Smiles : O=C(c1ccco1)NC(N1CC[NH+](C/C=C/c2ccccc2)CC1)=S |
InChI : InChI=1S/C19H21N3O2S/c23-18(17-9-5-15-24-17)20-19(25)22-13-11-21(12-14-22)10-4-8-16-6-2-1-3-7-16/h1-9,15H,10-14H2,(H,20,23,25)/p+1 |
InChIK : FIEBDHZWEQUBQU-UHFFFAOYSA-O |
TotalMolweight : 356.469 |
Molweight : 356.469 |
MonoisotopicMass : 356.143272 |
CLogP : 0.884 |
CLogS : -2.895 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 301.07 |
Relative PSA : 0.29146 |
PolarSurfaceArea : 82.01 |
Druglikeness : 3.0321 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : thio-amide/urea |
Shape Index : 0.68 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 7 |
Symmetricatoms : 4 |
Amides : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |