3-[[3-(4-fluorophenyl)-1-phenyl-pyrazol-4-yl]methylcarbamothioylamino]propyl-dimethyl-azanium

Systemtic Name: 3-[[3-(4-fluorophenyl)-1-phenyl-pyrazol-4-yl]methylcarbamothioylamino]propyl-dimethyl-azanium Openeye Name: 3-[[3-(4-fluorophenyl)-1-phenyl-pyrazol-4-yl]methylcarbamothioylamino]propyl-dimethyl-ammonium CAS Name: 3-[[[[3-(4-fluorophenyl)-1-phenyl-4-pyrazolyl]methylamino]-sulfanylidenemethyl]amino]propyl-dimethylammonium IUPAC Name: 3-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylcarbamothioylamino]propyl-dimethylazanium Traditional Name: 3-[[3-(4-fluorophenyl)-1-phenyl-pyrazol-4-yl]methylthiocarbamoylamino]propyl-dimethyl-ammonium Formula: C22H27FN5S+ MolecularWeight: 412.546683

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+](C)CCCNC(=S)NCC1=CN(N=C1C2=CC=C(C=C2)F)C3=CC=CC=C3

Isomeric SMILES

C[NH+](C)CCCNC(=S)NCC1=CN(N=C1C2=CC=C(C=C2)F)C3=CC=CC=C3

InChI

InChI=1S/C22H26FN5S/c1-27(2)14-6-13-24-22(29)25-15-18-16-28(20-7-4-3-5-8-20)26-21(18)17-9-11-19(23)12-10-17/h3-5,7-12,16H,6,13-15H2,1-2H3,(H2,24,25,29)/p+1