4-methylbenzenesulfonic acid; (2-oxidanylcyclohexyl) carbamimidothioate

Systemtic Name: 4-methylbenzenesulfonic acid; (2-oxidanylcyclohexyl) carbamimidothioate Openeye Name: 2-(2-hydroxycyclohexyl)isothiourea; 4-methylbenzenesulfonic acid CAS Name: carbamimidothioic acid (2-hydroxycyclohexyl) ester; 4-methylbenzenesulfonic acid IUPAC Name: (2-hydroxycyclohexyl) carbamimidothioate; 4-methylbenzenesulfonic acid Traditional Name: 2-(2-hydroxycyclohexyl)isothiourea; tosylic acid Formula: C14H22N2O4S2 MolecularWeight: 346.46548

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.C1CCC(C(C1)O)SC(=N)N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C1CCC(C(C1)O)SC(=N)N

InChI

InChI=1S/C7H14N2OS.C7H8O3S/c8-7(9)11-6-4-2-1-3-5(6)10;1-6-2-4-7(5-3-6)11(8,9)10/h5-6,10H,1-4H2,(H3,8,9);2-5H,1H3,(H,8,9,10)