Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	63235
Common Name:	(2Z,3Z)-bis{amino[(2-aminophenyl)sulfanyl]methylidene}butanedinitrile
Systematic Name:	(2Z,3Z)-bis{amino[(2-aminophenyl)sulfanyl]methylene}succinonitrile
Synonyms:	1,4-Diamino-2,3-dicyano-1,4-bis(o-aminophenylmercapto)butadiene; U 0126; U0126 [PubChem Synonyms]
Exact Mass:	380.0878 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C18H16N6S2
InChIKey:	DVEXZJFMOKTQEZ-JYFOCSDGSA-N
ClassyFire superclass:	Organosulfur compounds [C0000004]
ClassyFire class:	Thioethers [C0001202]
ClassyFire subclass:	Aryl thioethers [C0004631]
ClassyFire direct parent:	Aryl thioethers [C0004631]
SMILES:	c1ccc(c(c1)N)S/C(=C(\C#N)/C(=C(\N)/Sc1ccccc1N)/C#N)/N
Studies:	-

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PubChem CID:	3006531
CHEBI ID:	64208

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y