4-methylbenzenesulfonic acid; methyl N,N'-diethylcarbamimidothioate

Systemtic Name: 4-methylbenzenesulfonic acid; methyl N,N'-diethylcarbamimidothioate Openeye Name: 1,3-diethyl-2-methyl-isothiourea; 4-methylbenzenesulfonic acid CAS Name: N,N'-diethylcarbamimidothioic acid methyl ester; 4-methylbenzenesulfonic acid IUPAC Name: 4-methylbenzenesulfonic acid; methyl N,N'-diethylcarbamimidothioate Traditional Name: 1,3-diethyl-2-methyl-isothiourea; tosylic acid Formula: C13H22N2O3S2 MolecularWeight: 318.45538

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Descriptors Computed from Structure

Canonical SMILES:

CCNC(=NCC)SC.CC1=CC=C(C=C1)S(=O)(=O)O

Isomeric SMILES

CCNC(=NCC)SC.CC1=CC=C(C=C1)S(=O)(=O)O

InChI

InChI=1S/C7H8O3S.C6H14N2S/c1-6-2-4-7(5-3-6)11(8,9)10;1-4-7-6(9-3)8-5-2/h2-5H,1H3,(H,8,9,10);4-5H2,1-3H3,(H,7,8)