Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70076
Common Name:	4-Methylburimamide
Systematic Name:	1-methyl-3-[4-(5-methyl-1H-imidazol-4-yl)butyl]thiourea
RefMet Name:	4-Methylburimamide
Synonyms:	AC1MJ3MH; C11801; 1-methyl-3-[4-(5-methyl-1H-imidazol-4-yl)butyl]thiourea; N-Methyl-N'-(4-(5-methyl-1H-imidazol-4-yl)butyl)thiourea; Thiourea, N-methyl-N'-(4-(5-methyl-1H-imidazol-4-yl)butyl)- [PubChem Synonyms]
Exact Mass:	226.1252 (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:	C10H18N4S
InChIKey:	UKUMBWIAJWVEDN-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Azoles
ClassyFire subclass:	Imidazoles
ClassyFire direct parent:	Imidazoles
SMILES:	Cc1c(CCCCNC(=S)NC)nc[nH]1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3084972
CHEBI ID:	1896
KEGG ID:	C11801
Plant Metabolite Hub(Pmhub):	MS000022586

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.