4-(1,3-benzodioxol-5-ylmethyl)-N-(4-bromanyl-3-methyl-phenyl)piperazine-1-carbothioamide

Systemtic Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(4-bromanyl-3-methyl-phenyl)piperazine-1-carbothioamide Openeye Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(4-bromo-3-methyl-phenyl)piperazine-1-carbothioamide CAS Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(4-bromo-3-methylphenyl)-1-piperazinecarbothioamide IUPAC Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(4-bromo-3-methylphenyl)piperazine-1-carbothioamide Traditional Name: N-(4-bromo-3-methyl-phenyl)-4-piperonyl-piperazine-1-carbothioamide Formula: C20H22BrN3O2S MolecularWeight: 448.37658

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)NC(=S)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4)Br

Isomeric SMILES

CC1=C(C=CC(=C1)NC(=S)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4)Br

InChI

InChI=1S/C20H22BrN3O2S/c1-14-10-16(3-4-17(14)21)22-20(27)24-8-6-23(7-9-24)12-15-2-5-18-19(11-15)26-13-25-18/h2-5,10-11H,6-9,12-13H2,1H3,(H,22,27)