3-nitrobenzenesulfonic acid; (phenylmethyl) carbamimidothioate

Systemtic Name: 3-nitrobenzenesulfonic acid; (phenylmethyl) carbamimidothioate Openeye Name: 2-benzylisothiourea; 3-nitrobenzenesulfonic acid CAS Name: carbamimidothioic acid (phenylmethyl) ester; 3-nitrobenzenesulfonic acid IUPAC Name: benzyl carbamimidothioate; 3-nitrobenzenesulfonic acid Traditional Name: 2-benzylisothiourea; 3-nitrobesylic acid Formula: C14H15N3O5S2 MolecularWeight: 369.416

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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)[N+](=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)CSC(=N)N.C1=CC(=CC(=C1)S(=O)(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C8H10N2S.C6H5NO5S/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,10,11,12)