3-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]benzenecarbothioamide

Systemtic Name: 3-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]benzenecarbothioamide Openeye Name: 3-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]benzenecarbothioamide CAS Name: 3-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]benzenecarbothioamide IUPAC Name: 3-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]benzenecarbothioamide Traditional Name: 3-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]thiobenzamide Formula: C13H20N3O2S2+ MolecularWeight: 314.4468

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=S)N

Isomeric SMILES

C[NH+]1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=S)N

InChI

InChI=1S/C13H19N3O2S2/c1-15-6-3-7-16(9-8-15)20(17,18)12-5-2-4-11(10-12)13(14)19/h2,4-5,10H,3,6-9H2,1H3,(H2,14,19)/p+1