Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53167
Common Name:	Thiocyclam
Systematic Name:	N,N-dimethyl-1,2,3-trithian-5-amine
RefMet Name:	Thiocyclam
Synonyms:	5-(dimethylamino)-1,2,3-trithiane; Evisect; N,N-dimethyl-1,2,3-trithian-5-ylamine; Thiocyclam [PubChem Synonyms]
Exact Mass:	181.0054 (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:	C5H11NS3
InChIKey:	DNVLJEWNNDHELH-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Trithianes
ClassyFire subclass:	Trithianes
ClassyFire direct parent:	Aliphatic heteromonocyclic compounds
Massbank MS spectra:	View MS spectra
SMILES:	CN(C)C1CSSSC1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	35970
CHEBI ID:	4947
HMDB ID:	HMDB0259009
EPA CompTox DB:	DTXCID7027209
Plant Metabolite Hub(Pmhub):	MS000008737

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.