1,3-benzothiazole-2-sulfonic acid; (phenylmethyl) carbamimidothioate

Systemtic Name: 1,3-benzothiazole-2-sulfonic acid; (phenylmethyl) carbamimidothioate Openeye Name: 1,3-benzothiazole-2-sulfonic acid; 2-benzylisothiourea CAS Name: 1,3-benzothiazole-2-sulfonic acid; carbamimidothioic acid (phenylmethyl) ester IUPAC Name: 1,3-benzothiazole-2-sulfonic acid; benzyl carbamimidothioate Traditional Name: 1,3-benzothiazole-2-sulfonic acid; 2-benzylisothiourea Formula: C15H15N3O3S3 MolecularWeight: 381.4929

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CSC(=N)N.C1=CC=C2C(=C1)N=C(S2)S(=O)(=O)O

Isomeric SMILES

C1=CC=C(C=C1)CSC(=N)N.C1=CC=C2C(=C1)N=C(S2)S(=O)(=O)O

InChI

InChI=1S/C8H10N2S.C7H5NO3S2/c9-8(10)11-6-7-4-2-1-3-5-7;9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-5H,6H2,(H3,9,10);1-4H,(H,9,10,11)