(phenylmethyl) carbamimidothioate; 2,3,4,5-tetrakis(oxidanyl)hexanedioic acid

Systemtic Name: (phenylmethyl) carbamimidothioate; 2,3,4,5-tetrakis(oxidanyl)hexanedioic acid Openeye Name: 2-benzylisothiourea; 2,3,4,5-tetrahydroxyhexanedioic acid CAS Name: carbamimidothioic acid (phenylmethyl) ester; 2,3,4,5-tetrahydroxyhexanedioic acid IUPAC Name: benzyl carbamimidothioate; 2,3,4,5-tetrahydroxyhexanedioic acid Traditional Name: 2-benzylisothiourea; 2,3,4,5-tetrahydroxyadipic acid Formula: C14H20N2O8S MolecularWeight: 376.3822

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C8H10N2S.C6H10O8/c9-8(10)11-6-7-4-2-1-3-5-7;7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-5H,6H2,(H3,9,10);1-4,7-10H,(H,11,12)(H,13,14)