MolName : N-(3-fluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide |
MolecularFormula : C20H23N3FS |
Smiles : Fc1cccc(NC(N2CC[NH+](C/C=C/c3ccccc3)CC2)=S)c1 |
InChI : InChI=1S/C20H22FN3S/c21-18-9-4-10-19(16-18)22-20(25)24-14-12-23(13-15-24)11-5-8-17-6-2-1-3-7-17/h1-10,16H,11-15H2,(H,22,25)/p+1 |
InChIK : JGOIIARNXWEQBU-UHFFFAOYSA-O |
TotalMolweight : 356.488 |
Molweight : 356.488 |
MonoisotopicMass : 356.15967 |
CLogP : 2.0043 |
CLogS : -3.582 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 299.98 |
Relative PSA : 0.20201 |
PolarSurfaceArea : 51.8 |
Druglikeness : 0.062746 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : thio-amide/urea |
Shape Index : 0.68 |
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 : 4 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |