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

Systemtic Name: 4-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonylmethyl]benzenecarbothioamide Openeye Name: 4-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonylmethyl]benzenecarbothioamide CAS Name: 4-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonylmethyl]benzenecarbothioamide IUPAC Name: 4-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonylmethyl]benzenecarbothioamide Traditional Name: 4-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonylmethyl]thiobenzamide Formula: C14H22N3O2S2+ MolecularWeight: 328.47338

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCCN(CC1)S(=O)(=O)CC2=CC=C(C=C2)C(=S)N

Isomeric SMILES

C[NH+]1CCCN(CC1)S(=O)(=O)CC2=CC=C(C=C2)C(=S)N

InChI

InChI=1S/C14H21N3O2S2/c1-16-7-2-8-17(10-9-16)21(18,19)11-12-3-5-13(6-4-12)14(15)20/h3-6H,2,7-11H2,1H3,(H2,15,20)/p+1