4-methylbenzenesulfonic acid; (phenylmethyl) carbamimidothioate

Systemtic Name: 4-methylbenzenesulfonic acid; (phenylmethyl) carbamimidothioate Openeye Name: 2-benzylisothiourea; 4-methylbenzenesulfonic acid CAS Name: carbamimidothioic acid (phenylmethyl) ester; 4-methylbenzenesulfonic acid IUPAC Name: benzyl carbamimidothioate; 4-methylbenzenesulfonic acid Traditional Name: 2-benzylisothiourea; tosylic acid Formula: C15H18N2O3S2 MolecularWeight: 338.44502

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)CSC(=N)N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)CSC(=N)N

InChI

InChI=1S/C8H10N2S.C7H8O3S/c9-8(10)11-6-7-4-2-1-3-5-7;1-6-2-4-7(5-3-6)11(8,9)10/h1-5H,6H2,(H3,9,10);2-5H,1H3,(H,8,9,10)