1-[2-hydroxy(2H4)ethyl]imidazolidine-2-thione

• ChemBase ID: 170573
• Molecular Formular: C5H10N2OS
• Molecular Mass: 146.2107
• Monoisotopic Mass: 146.05138395
• SMILES: C1CN(C(=S)N1)CCO
• Canonical SMILES: OCCN1CCNC1=S
• InChI: InChI=1S/C5H10N2OS/c8-4-3-7-2-1-6-5(7)9/h8H,1-4H2,(H,6,9)
• InChIKey: AFEITPOSEVENMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-hydroxy(^2H₄)ethyl]imidazolidine-2-thione
• IUPAC Traditional name: 1-[2-hydroxy(^2H₄)ethyl]imidazolidine-2-thione
• Synonyms: 1-[2-Hydroxy(ethyl-d4)]ethylenethiourea; N-[2-Hydroxy(ethyl-d4)]ethylenethiourea; NSC 36624-d4; NSC 64314-d4; 1-[2-Hydroxy(ethyl-d4)]imidazolidine-2-thione; 1-(2-Hydroxyethyl)-2-imidazolidinethione-d4

Database IDs

• PubChem SID: 164226483
• PubChem CID: 71749041

CALCULATED PROPERTIES

• Acid pKa: 14.23917
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.66456324
• LogD (pH = 7.4): -0.6645633
• Log P: -0.66456306
• Molar Refractivity: 40.1469 cm^3
• Polarizability: 15.542899 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H942207

Labelled 1-(2-Hydroxyethyl)-2-imidazolidinethione, a degradation product of monoethanolamines in absorption cleaning of exhaust gas.

REFERENCES

• Talzi, V.P.: Rus. J. Appl. Chem., 83, 1139 (2010)
• Dmitrikov, V.P. et al.: Koks Khim., 10, 21 (2010)