N-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethanoyl-2-fluoranyl-phenyl)piperazine-1-carbothioamide

Systemtic Name: N-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethanoyl-2-fluoranyl-phenyl)piperazine-1-carbothioamide Openeye Name: 4-(4-acetyl-2-fluoro-phenyl)-N-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioamide CAS Name: 4-(4-acetyl-2-fluorophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-1-piperazinecarbothioamide IUPAC Name: 4-(4-acetyl-2-fluorophenyl)-N-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioamide Traditional Name: 4-(4-acetyl-2-fluoro-phenyl)-N-piperonyl-piperazine-1-carbothioamide Formula: C21H22FN3O3S MolecularWeight: 415.481083

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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)F

Isomeric SMILES

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

InChI

InChI=1S/C21H22FN3O3S/c1-14(26)16-3-4-18(17(22)11-16)24-6-8-25(9-7-24)21(29)23-12-15-2-5-19-20(10-15)28-13-27-19/h2-5,10-11H,6-9,12-13H2,1H3,(H,23,29)