4-methylbenzenesulfonic acid; 2-(1-oxidanidylpyridin-1-ium-2-yl)ethyl carbamimidothioate

Systemtic Name: 4-methylbenzenesulfonic acid; 2-(1-oxidanidylpyridin-1-ium-2-yl)ethyl carbamimidothioate Openeye Name: 4-methylbenzenesulfonic acid; 2-[2-(1-oxidopyridin-1-ium-2-yl)ethyl]isothiourea CAS Name: carbamimidothioic acid 2-(1-oxido-2-pyridin-1-iumyl)ethyl ester; 4-methylbenzenesulfonic acid IUPAC Name: 4-methylbenzenesulfonic acid; 2-(1-oxidopyridin-1-ium-2-yl)ethyl carbamimidothioate Traditional Name: 2-[2-(1-oxidopyridin-1-ium-2-yl)ethyl]isothiourea; tosylic acid Formula: C15H19N3O4S2 MolecularWeight: 369.45906

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=[N+](C(=C1)CCSC(=N)N)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=[N+](C(=C1)CCSC(=N)N)[O-]

InChI

InChI=1S/C8H11N3OS.C7H8O3S/c9-8(10)13-6-4-7-3-1-2-5-11(7)12;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,5H,4,6H2,(H3,9,10);2-5H,1H3,(H,8,9,10)