N-tert-butyl-2-[4-[(3,5-dimethylphenyl)carbamothioyl]-1,4-diazepan-1-ium-1-yl]ethanamide

Systemtic Name: N-tert-butyl-2-[4-[(3,5-dimethylphenyl)carbamothioyl]-1,4-diazepan-1-ium-1-yl]ethanamide Openeye Name: N-tert-butyl-2-[4-[(3,5-dimethylphenyl)carbamothioyl]-1,4-diazepan-1-ium-1-yl]acetamide CAS Name: N-tert-butyl-2-[4-[(3,5-dimethylanilino)-sulfanylidenemethyl]-1,4-diazepan-1-ium-1-yl]acetamide IUPAC Name: N-tert-butyl-2-[4-[(3,5-dimethylphenyl)carbamothioyl]-1,4-diazepan-1-ium-1-yl]acetamide Traditional Name: N-tert-butyl-2-[4-[(3,5-dimethylphenyl)thiocarbamoyl]-1,4-diazepan-1-ium-1-yl]acetamide Formula: C20H33N4OS+ MolecularWeight: 377.56722

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H32N4OS/c1-15-11-16(2)13-17(12-15)21-19(26)24-8-6-7-23(9-10-24)14-18(25)22-20(3,4)5/h11-13H,6-10,14H2,1-5H3,(H,21,26)(H,22,25)/p+1