Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	57893
Common Name:	Imidocarb
Systematic Name:	1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea
RefMet Name:	Imidocarb
Synonyms:	1,3-Bis(3-(2-imidazolin-2-yl)phenyl)harnstoff; 1,3-bis(3-(2-imidazolin-2-yl)phenyl)urea; N,N'-bis(3-(4,5-dihydro-1H-imidazol-2-yl)phenyl)urea [PubChem Synonyms]
Exact Mass:	348.1699 (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:	C19H20N6O
InChIKey:	SCEVFJUWLLRELN-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	N-phenylureas [C0001935]
ClassyFire direct parent:	N-phenylureas [C0001935]
MoNA MS spectra:	View MS spectra
SMILES:	c1cc(cc(c1)NC(=O)Nc1cccc(c1)C1=NCCN1)C1=NCCN1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	21389
CHEBI ID:	51804
HMDB ID:	HMDB0253427
EPA CompTox DB:	DTXCID5028320
Plant Metabolite Hub(Pmhub):	MS000003612

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