(2S)-2-[bis(azanyl)methylideneamino]pentanedioic acid; methyl carbamimidothioate

Systemtic Name: (2S)-2-[bis(azanyl)methylideneamino]pentanedioic acid; methyl carbamimidothioate Openeye Name: (2S)-2-guanidinopentanedioic acid; 2-methylisothiourea CAS Name: carbamimidothioic acid methyl ester; (2S)-2-(diaminomethylideneamino)pentanedioic acid IUPAC Name: (2S)-2-(diaminomethylideneamino)pentanedioic acid; methyl carbamimidothioate Traditional Name: (2S)-2-guanidinoglutaric acid; 2-methylisothiourea Formula: C8H17N5O4S MolecularWeight: 279.31668

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CSC(=N)N.C(CC(=O)O)[C@@H](C(=O)O)N=C(N)N

InChI

InChI=1S/C6H11N3O4.C2H6N2S/c7-6(8)9-3(5(12)13)1-2-4(10)11;1-5-2(3)4/h3H,1-2H2,(H,10,11)(H,12,13)(H4,7,8,9);1H3,(H3,3,4)/t3-;/m0./s1