N-(4-chloranyl-2,5-dimethoxy-phenyl)-4-pyridin-1-ium-2-yl-piperazine-1-carbothioamide

Systemtic Name: N-(4-chloranyl-2,5-dimethoxy-phenyl)-4-pyridin-1-ium-2-yl-piperazine-1-carbothioamide Openeye Name: N-(4-chloro-2,5-dimethoxy-phenyl)-4-pyridin-1-ium-2-yl-piperazine-1-carbothioamide CAS Name: N-(4-chloro-2,5-dimethoxyphenyl)-4-(2-pyridin-1-iumyl)-1-piperazinecarbothioamide IUPAC Name: N-(4-chloro-2,5-dimethoxyphenyl)-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide Traditional Name: N-(4-chloro-2,5-dimethoxy-phenyl)-4-pyridin-1-ium-2-yl-piperazine-1-carbothioamide Formula: C18H22ClN4O2S+ MolecularWeight: 393.91088

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1NC(=S)N2CCN(CC2)C3=CC=CC=[NH+]3)OC)Cl

Isomeric SMILES

COC1=CC(=C(C=C1NC(=S)N2CCN(CC2)C3=CC=CC=[NH+]3)OC)Cl

InChI

InChI=1S/C18H21ClN4O2S/c1-24-15-12-14(16(25-2)11-13(15)19)21-18(26)23-9-7-22(8-10-23)17-5-3-4-6-20-17/h3-6,11-12H,7-10H2,1-2H3,(H,21,26)/p+1