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

Systemtic Name: N-(4-propan-2-ylphenyl)-4-(2-pyridin-4-ylethyl)-1,4-diazepan-4-ium-1-carbothioamide Openeye Name: N-(4-isopropylphenyl)-4-[2-(4-pyridyl)ethyl]-1,4-diazepan-4-ium-1-carbothioamide CAS Name: N-(4-propan-2-ylphenyl)-4-(2-pyridin-4-ylethyl)-1,4-diazepan-4-ium-1-carbothioamide IUPAC Name: N-(4-propan-2-ylphenyl)-4-(2-pyridin-4-ylethyl)-1,4-diazepan-4-ium-1-carbothioamide Traditional Name: N-p-cumenyl-4-[2-(4-pyridyl)ethyl]-1,4-diazepan-4-ium-1-carbothioamide Formula: C22H31N4S+ MolecularWeight: 383.57334

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H30N4S/c1-18(2)20-4-6-21(7-5-20)24-22(27)26-14-3-13-25(16-17-26)15-10-19-8-11-23-12-9-19/h4-9,11-12,18H,3,10,13-17H2,1-2H3,(H,24,27)/p+1