4-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]-N-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioamide

Systemtic Name: 4-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]-N-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioamide Openeye Name: 4-[2-(azepan-1-yl)-2-oxo-ethyl]-N-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioamide CAS Name: 4-[2-(1-azepanyl)-2-oxoethyl]-N-(1,3-benzodioxol-5-ylmethyl)-1-piperazinecarbothioamide IUPAC Name: 4-[2-(azepan-1-yl)-2-oxoethyl]-N-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioamide Traditional Name: 4-[2-(azepan-1-yl)-2-keto-ethyl]-N-piperonyl-piperazine-1-carbothioamide Formula: C21H30N4O3S MolecularWeight: 418.5529

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)CN2CCN(CC2)C(=S)NCC3=CC4=C(C=C3)OCO4

Isomeric SMILES

C1CCCN(CC1)C(=O)CN2CCN(CC2)C(=S)NCC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C21H30N4O3S/c26-20(24-7-3-1-2-4-8-24)15-23-9-11-25(12-10-23)21(29)22-14-17-5-6-18-19(13-17)28-16-27-18/h5-6,13H,1-4,7-12,14-16H2,(H,22,29)