5-decyl-2-oxidanyl-benzenesulfonic acid; (phenylmethyl) carbamimidothioate

Systemtic Name: 5-decyl-2-oxidanyl-benzenesulfonic acid; (phenylmethyl) carbamimidothioate Openeye Name: 2-benzylisothiourea; 5-decyl-2-hydroxy-benzenesulfonic acid CAS Name: carbamimidothioic acid (phenylmethyl) ester; 5-decyl-2-hydroxybenzenesulfonic acid IUPAC Name: benzyl carbamimidothioate; 5-decyl-2-hydroxybenzenesulfonic acid Traditional Name: 2-benzylisothiourea; 5-decyl-2-hydroxy-besylic acid Formula: C24H36N2O4S2 MolecularWeight: 480.68364

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCC1=CC(=C(C=C1)O)S(=O)(=O)O.C1=CC=C(C=C1)CSC(=N)N

Isomeric SMILES

CCCCCCCCCCC1=CC(=C(C=C1)O)S(=O)(=O)O.C1=CC=C(C=C1)CSC(=N)N

InChI

InChI=1S/C16H26O4S.C8H10N2S/c1-2-3-4-5-6-7-8-9-10-14-11-12-15(17)16(13-14)21(18,19)20;9-8(10)11-6-7-4-2-1-3-5-7/h11-13,17H,2-10H2,1H3,(H,18,19,20);1-5H,6H2,(H3,9,10)