(phenylmethyl) carbamimidothioate; 3-sulfobenzoic acid

Systemtic Name: (phenylmethyl) carbamimidothioate; 3-sulfobenzoic acid Openeye Name: 2-benzylisothiourea; 3-sulfobenzoic acid CAS Name: carbamimidothioic acid (phenylmethyl) ester; 3-sulfobenzoic acid IUPAC Name: benzyl carbamimidothioate; 3-sulfobenzoic acid Traditional Name: 2-benzylisothiourea; 3-sulfobenzoic acid Formula: C15H16N2O5S2 MolecularWeight: 368.42794

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C8H10N2S.C7H6O5S/c9-8(10)11-6-7-4-2-1-3-5-7;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-5H,6H2,(H3,9,10);1-4H,(H,8,9)(H,10,11,12)