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

Systemtic Name: 3-[(4-methyl-1,4-diazepan-4-ium-1-yl)carbonyl]benzenecarbothioamide Openeye Name: 3-(4-methyl-1,4-diazepan-4-ium-1-carbonyl)benzenecarbothioamide CAS Name: 3-[(4-methyl-1,4-diazepan-4-ium-1-yl)-oxomethyl]benzenecarbothioamide IUPAC Name: 3-(4-methyl-1,4-diazepan-4-ium-1-carbonyl)benzenecarbothioamide Traditional Name: 3-(4-methyl-1,4-diazepan-4-ium-1-carbonyl)thiobenzamide Formula: C14H20N3OS+ MolecularWeight: 278.3931

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C14H19N3OS/c1-16-6-3-7-17(9-8-16)14(18)12-5-2-4-11(10-12)13(15)19/h2,4-5,10H,3,6-9H2,1H3,(H2,15,19)/p+1