N-(4-methylphenyl)-4-(2-pyridin-4-ylethyl)-1,4-diazepan-4-ium-1-carbothioamide

Systemtic Name: N-(4-methylphenyl)-4-(2-pyridin-4-ylethyl)-1,4-diazepan-4-ium-1-carbothioamide Openeye Name: N-(p-tolyl)-4-[2-(4-pyridyl)ethyl]-1,4-diazepan-4-ium-1-carbothioamide CAS Name: N-(4-methylphenyl)-4-(2-pyridin-4-ylethyl)-1,4-diazepan-4-ium-1-carbothioamide IUPAC Name: N-(4-methylphenyl)-4-(2-pyridin-4-ylethyl)-1,4-diazepan-4-ium-1-carbothioamide Traditional Name: N-(p-tolyl)-4-[2-(4-pyridyl)ethyl]-1,4-diazepan-4-ium-1-carbothioamide Formula: C20H27N4S+ MolecularWeight: 355.52018

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)NC(=S)N2CCC[NH+](CC2)CCC3=CC=NC=C3

Isomeric SMILES

CC1=CC=C(C=C1)NC(=S)N2CCC[NH+](CC2)CCC3=CC=NC=C3

InChI

InChI=1S/C20H26N4S/c1-17-3-5-19(6-4-17)22-20(25)24-13-2-12-23(15-16-24)14-9-18-7-10-21-11-8-18/h3-8,10-11H,2,9,12-16H2,1H3,(H,22,25)/p+1