2-(2-tert-butylphenyl)benzenesulfonic acid; (phenylmethyl) carbamimidothioate

Systemtic Name: 2-(2-tert-butylphenyl)benzenesulfonic acid; (phenylmethyl) carbamimidothioate Openeye Name: 2-benzylisothiourea; 2-(2-tert-butylphenyl)benzenesulfonic acid CAS Name: 2-(2-tert-butylphenyl)benzenesulfonic acid; carbamimidothioic acid (phenylmethyl) ester IUPAC Name: benzyl carbamimidothioate; 2-(2-tert-butylphenyl)benzenesulfonic acid Traditional Name: 2-benzylisothiourea; 2-(2-tert-butylphenyl)besylic acid Formula: C24H28N2O3S2 MolecularWeight: 456.62072

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=CC=C1C2=CC=CC=C2S(=O)(=O)O.C1=CC=C(C=C1)CSC(=N)N

Isomeric SMILES

CC(C)(C)C1=CC=CC=C1C2=CC=CC=C2S(=O)(=O)O.C1=CC=C(C=C1)CSC(=N)N

InChI

InChI=1S/C16H18O3S.C8H10N2S/c1-16(2,3)14-10-6-4-8-12(14)13-9-5-7-11-15(13)20(17,18)19;9-8(10)11-6-7-4-2-1-3-5-7/h4-11H,1-3H3,(H,17,18,19);1-5H,6H2,(H3,9,10)