N-(2,3-dimethylphenyl)-2-[4-(furan-2-ylmethylcarbamothioyl)piperazin-1-ium-1-yl]ethanamide

Systemtic Name: N-(2,3-dimethylphenyl)-2-[4-(furan-2-ylmethylcarbamothioyl)piperazin-1-ium-1-yl]ethanamide Openeye Name: N-(2,3-dimethylphenyl)-2-[4-(2-furylmethylcarbamothioyl)piperazin-1-ium-1-yl]acetamide CAS Name: N-(2,3-dimethylphenyl)-2-[4-[(2-furanylmethylamino)-sulfanylidenemethyl]-1-piperazin-1-iumyl]acetamide IUPAC Name: N-(2,3-dimethylphenyl)-2-[4-(furan-2-ylmethylcarbamothioyl)piperazin-1-ium-1-yl]acetamide Traditional Name: N-(2,3-dimethylphenyl)-2-[4-(2-furfurylthiocarbamoyl)piperazin-1-ium-1-yl]acetamide Formula: C20H27N4O2S+ MolecularWeight: 387.51898

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)NC(=O)C[NH+]2CCN(CC2)C(=S)NCC3=CC=CO3)C

Isomeric SMILES

CC1=C(C(=CC=C1)NC(=O)C[NH+]2CCN(CC2)C(=S)NCC3=CC=CO3)C

InChI

InChI=1S/C20H26N4O2S/c1-15-5-3-7-18(16(15)2)22-19(25)14-23-8-10-24(11-9-23)20(27)21-13-17-6-4-12-26-17/h3-7,12H,8-11,13-14H2,1-2H3,(H,21,27)(H,22,25)/p+1