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

Systemtic Name: N-[4-[(2S)-butan-2-yl]phenyl]-4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide Openeye Name: 4-[(3-methoxyphenyl)methyl]-N-[4-[(1S)-1-methylpropyl]phenyl]piperazin-4-ium-1-carbothioamide CAS Name: N-[4-[(2S)-butan-2-yl]phenyl]-4-[(3-methoxyphenyl)methyl]-1-piperazin-4-iumcarbothioamide IUPAC Name: N-[4-[(2S)-butan-2-yl]phenyl]-4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide Traditional Name: 4-m-anisyl-N-[4-[(1S)-1-methylpropyl]phenyl]piperazin-4-ium-1-carbothioamide Formula: C23H32N3OS+ MolecularWeight: 398.58468

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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)OC

Isomeric SMILES

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

InChI

InChI=1S/C23H31N3OS/c1-4-18(2)20-8-10-21(11-9-20)24-23(28)26-14-12-25(13-15-26)17-19-6-5-7-22(16-19)27-3/h5-11,16,18H,4,12-15,17H2,1-3H3,(H,24,28)/p+1/t18-/m0/s1