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

Systemtic Name: N-tert-butyl-2-[4-[(3-methylphenyl)carbamothioyl]-1,4-diazepan-1-ium-1-yl]ethanamide Openeye Name: N-tert-butyl-2-[4-(m-tolylcarbamothioyl)-1,4-diazepan-1-ium-1-yl]acetamide CAS Name: N-tert-butyl-2-[4-[(3-methylanilino)-sulfanylidenemethyl]-1,4-diazepan-1-ium-1-yl]acetamide IUPAC Name: N-tert-butyl-2-[4-[(3-methylphenyl)carbamothioyl]-1,4-diazepan-1-ium-1-yl]acetamide Traditional Name: N-tert-butyl-2-[4-(m-tolylthiocarbamoyl)-1,4-diazepan-1-ium-1-yl]acetamide Formula: C19H31N4OS+ MolecularWeight: 363.54064

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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

Isomeric SMILES

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

InChI

InChI=1S/C19H30N4OS/c1-15-7-5-8-16(13-15)20-18(25)23-10-6-9-22(11-12-23)14-17(24)21-19(2,3)4/h5,7-8,13H,6,9-12,14H2,1-4H3,(H,20,25)(H,21,24)/p+1