Chemical Properties of Propylthiouracil (CAS 51-52-5)

InChI

InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)

InChI Key

KNAHARQHSZJURB-UHFFFAOYSA-N

Formula

C15H12N2O

SMILES

CCCc1cc(=O)[nH]c(=S)[nH]1

Molecular Weight¹

236.27

CAS

51-52-5

Other Names

• 2,3-Dihydro-6-propyl-2-thioxo-4(1H)-pyrimidinone
• 2-Mercapto-4-hydroxy-6-n-propylpyrimidine
• 2-Mercapto-6-propyl-4-pyrimidone
• 2-Mercapto-6-propylpyrimid-4-one
• 2-Thio-4-oxo-6-propyl-1,3-pyrimidine
• 2-Thio-6-propyl-1,3-pyrimidin-4-one
• 4(1H)-Pyrimidinone, 2,3-dihydro-6-propyl-2-thioxo-
• 4-Hydroxy-2-mercapto-6-propylpyrimidine
• 6-Propil-tiouracile
• 6-Propyl-2-thio-2,4(1H,3H)-pyrimidinedione
• 6-Propyl-2-thiouracil
• 6-Propylthiouracil
• 6-Thio-4-propyluracil
• 6-n-Propyl-2-thiouracil
• 6-n-Propylthiouracil
• NSC 6498
• PTU
• PTU (thyreostatic)
• Procasil
• Propacil
• Propilthiouracil
• Propycil
• Propyl-Thiorist
• Propyl-Thyracil
• Propylthiorit
• Propythiouracil
• Prothiucil
• Prothiurone
• Prothycil
• Prothyran
• Protiural
• Tegretol
• Thiuragyl
• Thyreostat II
• Uracil, 6-propyl-2-thio-

• 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_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).
• P_vap : Vapor 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

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.03e-04; 8.53e-04]	kPa	[401.14; 423.21]
Pvap	1.03e-04	kPa	401.14	Thermochemistry of 6-propyl-2-thiouracil: an experimental and computational study.
Pvap	1.24e-04	kPa	403.18	Thermochemistry of 6-propyl-2-thiouracil: an experimental and computational study.
Pvap	1.51e-04	kPa	405.17	Thermochemistry of 6-propyl-2-thiouracil: an experimental and computational study.
Pvap	1.96e-04	kPa	407.15	Thermochemistry of 6-propyl-2-thiouracil: an experimental and computational study.
Pvap	2.31e-04	kPa	409.17	Thermochemistry of 6-propyl-2-thiouracil: an experimental and computational study.
Pvap	2.74e-04	kPa	411.16	Thermochemistry of 6-propyl-2-thiouracil: an experimental and computational study.
Pvap	3.32e-04	kPa	413.15	Thermochemistry of 6-propyl-2-thiouracil: an experimental and computational study.
Pvap	4.10e-04	kPa	415.17	Thermochemistry of 6-propyl-2-thiouracil: an experimental and computational study.
Pvap	4.84e-04	kPa	417.18	Thermochemistry of 6-propyl-2-thiouracil: an experimental and computational study.
Pvap	5.83e-04	kPa	419.15	Thermochemistry of 6-propyl-2-thiouracil: an experimental and computational study.
Pvap	7.14e-04	kPa	421.22	Thermochemistry of 6-propyl-2-thiouracil: an experimental and computational study.
Pvap	8.53e-04	kPa	423.21	Thermochemistry of 6-propyl-2-thiouracil: an experimental and computational study.

Similar Compounds

Find more compounds similar to Propylthiouracil.

Mixtures

• Propylthiouracil + Methyl Alcohol + Water
• Propylthiouracil + Ethanol + Water
• 1-Propanol + Propylthiouracil + Water
• Isopropyl Alcohol + Propylthiouracil + Water
• Propylthiouracil + Water
• Propylthiouracil + Methyl Alcohol
• Propylthiouracil + Ethanol
• 1-Propanol + Propylthiouracil
• Isopropyl Alcohol + Propylthiouracil
• Propylthiouracil + Formamide, N,N-dimethyl- + Water
• Propylthiouracil + 2-Pyrrolidinone, 1-methyl- + Water
• 1,2-Ethanediol + Propylthiouracil + Water
• Propylthiouracil + Dimethyl Sulfoxide + Water
• Propylthiouracil + Formamide, N,N-dimethyl-
• Propylthiouracil + 2-Pyrrolidinone, 1-methyl-
• 1,2-Ethanediol + Propylthiouracil
• Propylthiouracil + Dimethyl Sulfoxide

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
• Solubility modelling and thermodynamic aspect of 2,3-dihydro-6-propyl-2-thioxo-4(1H)-pyrimidinone in binary aqueous solutions of several alcohols
• Thermochemistry of 6-propyl-2-thiouracil: an experimental and computational study.
• Propylthiouracil Solubility in Aqueous Solutions of Ethylene Glycol, N,N-Dimethylformamide, N-Methyl-2-pyrrolidone, and Dimethylsulfoxide: Measurement and Thermodynamic Modeling
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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