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Hydantoin

Athanor · official

C3H4N2O2 · 100.08 g/mol

IUPAC name: imidazolidine-2,4-dione

Also called glycolylurea, imidazolidine-2,4-dione

Rings
Open in Athanor
The structure of Hydantoin
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
imidazolidine-2,4-dione
Synonyms
glycolylurea, imidazolidine-2,4-dione, 2,4-Imidazolidinedione
+ 36 more

Glycolylurea, Imidazole-2,4(3H,5H)-dione, CHEBI:27612, NSC-9226, I6208298TA, DTXSID1052111, RefChem:788599, DTXCID3030680, CHEBI:24628, 207-313-3, MFCD00005259, 2,4(3H,5H)-Imidazoledione, 2,4-imidazolinedione, 2-Imidazolin-4(or 5)-one, 2-hydroxy-, Hydantoins, HYDANTOINE, CCRIS 6532, NSC 9226, EINECS 207-313-3, EPA Pesticide Chemical Code 128826, BRN 0110598, 2,4-(3H,5H)-imidazoledione, UNII-I6208298TA, Hydantoin, 98%, 2,5H)-Imidazoledione, imidazolidine-2,4dione, HYDANTOIN [MI], Imidazole-2,5H)-dione, HYDANTOIN [WHO-DD], SCHEMBL27690, 5-24-05-00188 (Beilstein Handbook Reference), MLS001074863, SCHEMBL197049, SCHEMBL241841, SCHEMBL241842, orb3025473

Molecular formula
C3H4N2O2
Empirical formula
C3H4N2O2
Molecular weight
100.08 g/mol
Exact mass
100.02728
CAS number
461-72-3
PubChem CID
10006
Canonical SMILES
C1C(=O)NC(=O)N1
Isomeric SMILES
C1C(=O)NC(=O)N1
InChI
InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)
InChIKey
WJRBRSLFGCUECM-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
7
Rings
1
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.33
H-bond donors
2
H-bond acceptors
2
Rotatable bonds
0
TPSA (Ų)
58.2
Formal charge
0
XLogP3
-1.7 PubChem
Complexity
120 PubChem
Stereocenters
None
Double-bond geometry
None specified
Point group
Cs of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C36.01%
  • H4.03%
  • N27.99%
  • O31.97%

Isotope pattern

100%100.0274.1%101.029102.031

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
-1.17 Crippen (Wildman and Crippen 1999)
log S (water solubility)
0.28 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
2.84 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 100.08
  • log P ≤ 5 (Crippen): -1.17
  • H-bond donors ≤ 5: 2
  • H-bond acceptors ≤ 10: 2

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

This chemical does not meet GHS hazard criteria for 97.8% (88 of 90) of all reports.[1]

Safety data sheets on the supplier’s page: SynHet - Synthetic Heterocycles, VladaChem, Synthonix, Inc..

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  2. [2]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
  3. [3]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  4. [4]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  5. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  6. ·Literature on PubChem

Data last updated 2026-10-14.