N-[4-[(2S)-butan-2-yl]phenyl]-4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-carbothioamide

Systemtic Name: N-[4-[(2S)-butan-2-yl]phenyl]-4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-carbothioamide Openeye Name: 4-[(3-fluorophenyl)methyl]-N-[4-[(1S)-1-methylpropyl]phenyl]piperazin-4-ium-1-carbothioamide CAS Name: N-[4-[(2S)-butan-2-yl]phenyl]-4-[(3-fluorophenyl)methyl]-1-piperazin-4-iumcarbothioamide IUPAC Name: N-[4-[(2S)-butan-2-yl]phenyl]-4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-carbothioamide Traditional Name: 4-(3-fluorobenzyl)-N-[4-[(1S)-1-methylpropyl]phenyl]piperazin-4-ium-1-carbothioamide Formula: C22H29FN3S+ MolecularWeight: 386.549163

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1=CC=C(C=C1)NC(=S)N2CC[NH+](CC2)CC3=CC(=CC=C3)F

Isomeric SMILES

CC[C@H](C)C1=CC=C(C=C1)NC(=S)N2CC[NH+](CC2)CC3=CC(=CC=C3)F

InChI

InChI=1S/C22H28FN3S/c1-3-17(2)19-7-9-21(10-8-19)24-22(27)26-13-11-25(12-14-26)16-18-5-4-6-20(23)15-18/h4-10,15,17H,3,11-14,16H2,1-2H3,(H,24,27)/p+1/t17-/m0/s1