Imidazolidinyl urea

C11H16N8O8CAS 39236-46-9388.30 g/mol

Open in Covalent MOL file
NHONHONHONHONHONHOHNONOH
AlcoholAmideLactamUrea

Properties

Molecular formula
C11H16N8O8
Molar mass
388.30 g/mol
Exact mass
388.1091 Da
logP
-4.80Crippen estimate
Polar surface area
221.5 Ų
H-bond donors / acceptors
8 / 8
Rotatable bonds
6

Hazards

Warning
Irritant (GHS07)

Aggregated from 613 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, P501

Identifiers

CAS number
39236-46-9
SMILES
C(NC(=O)NC1C(=O)NC(=O)N1CO)NC(=O)NC2C(=O)NC(=O)N2CO
InChIKey
ZCTXEAQXZGPWFG-UHFFFAOYSA-N
InChI
InChI=1S/C11H16N8O8/c20-2-18-4(6(22)16-10(18)26)14-8(24)12-1-13-9(25)15-5-7(23)17-11(27)19(5)3-21/h4-5,20-21H,1-3H2,(H2,12,14,24)(H2,13,15,25)(H,16,22,26)(H,17,23,27)
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.50 (br s, 2H), 6.69 (d, J = 5.0 Hz, 2H), 5.00 (br t, J = 5.0 Hz, 2H), 5.00 (br d, J = 5.0 Hz, 2H), 4.63 (s, 4H), 4.29 (t, J = 5.0 Hz, 2H), 2.00 (br s, 2H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 175.3, 158.6, 158.6, 77.4, 74.5, 44.4.
[M + H]+
[M + H]+ Calcd for C11H17N8O8 389.1164
[M + Na]+
[M + Na]+ Calcd for C11H16N8NaO8 411.0983
[M − H]−
[M − H]− Calcd for C11H15N8O8 387.1018
Elemental analysis
Anal. Calcd for C11H16N8O8: C, 34.03; H, 4.15; N, 28.86.

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

12 names
  • Urea, N,N′′-methylenebis[N′-[3-(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl]-
  • N,N′′-Methylenebis[N′-[3-(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl]urea]
  • Germall 115
  • Biopure 100
  • Euxyl K 200
  • Imidurea
  • Abiol
  • Sepicide CI
  • Kemipur 100
  • Bis(methylol) imidazolidinyl urea
  • 1-[3-(Hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]-3-[[[3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]carbamoylamino]methyl]urea
  • 1,1′-Methylenebis(3-(3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl)urea)

Work with Imidazolidinyl urea

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Diazolidinyl urea78491-02-831 % similar Tetramethylolacetylenediurea5395-50-631 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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