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

Systemtic Name: N-tert-butyl-2-[4-[(4-ethoxyphenyl)carbamothioyl]-1,4-diazepan-1-ium-1-yl]ethanamide Openeye Name: N-tert-butyl-2-[4-[(4-ethoxyphenyl)carbamothioyl]-1,4-diazepan-1-ium-1-yl]acetamide CAS Name: N-tert-butyl-2-[4-[(4-ethoxyanilino)-sulfanylidenemethyl]-1,4-diazepan-1-ium-1-yl]acetamide IUPAC Name: N-tert-butyl-2-[4-[(4-ethoxyphenyl)carbamothioyl]-1,4-diazepan-1-ium-1-yl]acetamide Traditional Name: N-tert-butyl-2-[4-(p-phenetylthiocarbamoyl)-1,4-diazepan-1-ium-1-yl]acetamide Formula: C20H33N4O2S+ MolecularWeight: 393.56662

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)NC(=S)N2CCC[NH+](CC2)CC(=O)NC(C)(C)C

Isomeric SMILES

CCOC1=CC=C(C=C1)NC(=S)N2CCC[NH+](CC2)CC(=O)NC(C)(C)C

InChI

InChI=1S/C20H32N4O2S/c1-5-26-17-9-7-16(8-10-17)21-19(27)24-12-6-11-23(13-14-24)15-18(25)22-20(2,3)4/h7-10H,5-6,11-15H2,1-4H3,(H,21,27)(H,22,25)/p+1