(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-methylpyrrol-2-yl)azepane-1-carbothioamide

Systemtic Name: (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-methylpyrrol-2-yl)azepane-1-carbothioamide Openeye Name: (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-methylpyrrol-2-yl)azepane-1-carbothioamide CAS Name: (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-methyl-2-pyrrolyl)-1-azepanecarbothioamide IUPAC Name: (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-methylpyrrol-2-yl)azepane-1-carbothioamide Traditional Name: (2R)-2-(1-methylpyrrol-2-yl)-N-piperonyl-azepane-1-carbothioamide Formula: C20H25N3O2S MolecularWeight: 371.4964

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=CC=C1C2CCCCCN2C(=S)NCC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CN1C=CC=C1[C@H]2CCCCCN2C(=S)NCC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C20H25N3O2S/c1-22-10-5-7-16(22)17-6-3-2-4-11-23(17)20(26)21-13-15-8-9-18-19(12-15)25-14-24-18/h5,7-10,12,17H,2-4,6,11,13-14H2,1H3,(H,21,26)/t17-/m1/s1