N-tert-butyl-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]-1,4-diazepan-1-ium-1-yl]ethanamide

Systemtic Name: N-tert-butyl-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]-1,4-diazepan-1-ium-1-yl]ethanamide Openeye Name: N-tert-butyl-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]-1,4-diazepan-1-ium-1-yl]acetamide CAS Name: N-tert-butyl-2-[4-[[(4-methoxyphenyl)methylamino]-sulfanylidenemethyl]-1,4-diazepan-1-ium-1-yl]acetamide IUPAC Name: N-tert-butyl-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]-1,4-diazepan-1-ium-1-yl]acetamide Traditional Name: N-tert-butyl-2-[4-(p-anisylthiocarbamoyl)-1,4-diazepan-1-ium-1-yl]acetamide Formula: C20H33N4O2S+ MolecularWeight: 393.56662

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)C(=S)NCC2=CC=C(C=C2)OC

Isomeric SMILES

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)C(=S)NCC2=CC=C(C=C2)OC

InChI

InChI=1S/C20H32N4O2S/c1-20(2,3)22-18(25)15-23-10-5-11-24(13-12-23)19(27)21-14-16-6-8-17(26-4)9-7-16/h6-9H,5,10-15H2,1-4H3,(H,21,27)(H,22,25)/p+1