N-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethanoylphenyl)piperazine-1-carbothioamide

Systemtic Name: N-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethanoylphenyl)piperazine-1-carbothioamide Openeye Name: 4-(4-acetylphenyl)-N-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioamide CAS Name: 4-(4-acetylphenyl)-N-(1,3-benzodioxol-5-ylmethyl)-1-piperazinecarbothioamide IUPAC Name: 4-(4-acetylphenyl)-N-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioamide Traditional Name: 4-(4-acetylphenyl)-N-piperonyl-piperazine-1-carbothioamide Formula: C21H23N3O3S MolecularWeight: 397.49062

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1=CC=C(C=C1)N2CCN(CC2)C(=S)NCC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CC(=O)C1=CC=C(C=C1)N2CCN(CC2)C(=S)NCC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C21H23N3O3S/c1-15(25)17-3-5-18(6-4-17)23-8-10-24(11-9-23)21(28)22-13-16-2-7-19-20(12-16)27-14-26-19/h2-7,12H,8-11,13-14H2,1H3,(H,22,28)