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
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	N-phenylureas
ClassyFire direct parent:	N-phenylureas
Massbank 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

Calculated physicochemical properties (?):

Heavy Atoms:	26
Rings:	4
Aromatic Rings:	2
Rotatable Bonds:	6
van der Waals Molecular volume:	317.05 Å3 molecule-1
Toplogical Polar Sufrace Area:	89.91 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	3
logP:	3.17
Molar Refractivity:	106.30
Fraction sp3 Carbons:	0.21
sp3 Carbons:	4

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.