Chemical Properties of 2-Imidazolidinone, 3-[5-(1,1-dimethylethyl)-1,3,4-thiadiazol-2-yl]-4-hydroxy-1-methyl- (CAS 55511-98-3)

InChI

InChI=1S/C10H16N4O2S/c1-10(2,3)7-11-12-8(17-7)14-6(15)5-13(4)9(14)16/h6,15H,5H2,1-4H3

InChI Key

SWMGXKSQWDSBKV-UHFFFAOYSA-N

Formula

C10H16N4O2S

SMILES

CN1CC(O)N(c2nnc(C(C)(C)C)s2)C1=O

Molecular Weight¹

256.32

CAS

55511-98-3

Other Names

• 3-(5-(1,1-Dimethylethyl)-1,3,4-thiadiazol-2-yl)-4-hydroxy-1-methyl-2-imidazolidinone
• 3-(5-tert-butylthiadiazol-2-yl)-4-hydroxy-1-methylimidazolidine-2-one
• Buthidazole
• Ravage
• VEL 5026

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.7250		Relay (... Calculated Property
ΔfG°	172.87	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-191.25	kJ/mol	Relay (... Calculated Property
ΔvapH°	101.84	kJ/mol	Relay (... Calculated Property
IE	8.63	eV	Relay (... Calculated Property
log10WS	[-1.88; -1.88]
log10WS	-1.88		Aq. Sol...
log10WS	-1.88		Estimat...
logPoct/wat	1.026		Crippen Calculated Property
McVol	185.150	ml/mol	McGowan Calculated Property
Pc	2197.22	kPa	Relay (... Calculated Property ⚠️
Tboil	576.35	K	Relay (... Calculated Property
Tc	901.05	K	Relay (... Calculated Property
Tfus	410.42 ± 0.20	K	NIST
Vc	0.730	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Similar Compounds

Find more compounds similar to 2-Imidazolidinone, 3-[5-(1,1-dimethylethyl)-1,3,4-thiadiazol-2-yl]-4-hydroxy-1-methyl-.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) ⚠️ Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

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