4-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-butan-2-yl]piperazin-4-ium-1-carbothioamide

Systemtic Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-butan-2-yl]piperazin-4-ium-1-carbothioamide Openeye Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-1-methylpropyl]piperazin-4-ium-1-carbothioamide CAS Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-butan-2-yl]-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-butan-2-yl]piperazin-4-ium-1-carbothioamide Traditional Name: N-[(1S)-1-methylpropyl]-4-piperonyl-piperazin-4-ium-1-carbothioamide Formula: C17H26N3O2S+ MolecularWeight: 336.47224

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)NC(=S)N1CC[NH+](CC1)CC2=CC3=C(C=C2)OCO3

Isomeric SMILES

CC[C@H](C)NC(=S)N1CC[NH+](CC1)CC2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C17H25N3O2S/c1-3-13(2)18-17(23)20-8-6-19(7-9-20)11-14-4-5-15-16(10-14)22-12-21-15/h4-5,10,13H,3,6-9,11-12H2,1-2H3,(H,18,23)/p+1/t13-/m0/s1