3-[(E)-3-azanyl-2-cyano-3-oxidanylidene-prop-1-enyl]-1-benzothiophene-2-sulfonic acid; (phenylmethyl) carbamimidothioate

Systemtic Name: 3-[(E)-3-azanyl-2-cyano-3-oxidanylidene-prop-1-enyl]-1-benzothiophene-2-sulfonic acid; (phenylmethyl) carbamimidothioate Openeye Name: 3-[(E)-3-amino-2-cyano-3-oxo-prop-1-enyl]benzothiophene-2-sulfonic acid; 2-benzylisothiourea CAS Name: 3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-1-benzothiophene-2-sulfonic acid; carbamimidothioic acid (phenylmethyl) ester IUPAC Name: 3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-1-benzothiophene-2-sulfonic acid; benzyl carbamimidothioate Traditional Name: 3-[(E)-3-amino-2-cyano-3-keto-prop-1-enyl]benzothiophene-2-sulfonic acid; 2-benzylisothiourea Formula: C20H18N4O4S3 MolecularWeight: 474.57632

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C12H8N2O4S2.C8H10N2S/c13-6-7(11(14)15)5-9-8-3-1-2-4-10(8)19-12(9)20(16,17)18;9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,(H2,14,15)(H,16,17,18);1-5H,6H2,(H3,9,10)/b7-5+;