- InChI
- InChI=1S/C4H4N2O2S/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)
- InChI Key
- RVBUGGBMJDPOST-UHFFFAOYSA-N
- Formula
- C4H4N2O2S
- SMILES
- O=C1CC(=O)NC(=S)N1
- Molecular Weight1
- 144.15
- CAS
- 504-17-6
- Other Names
-
- 1,2,3,4,5,6-Hexahydro-4,6-dioxopyrimidine-2-thione
- 2-Mercapto-4,6-dihydroxypyrimidine
- 2-Mercaptobarbituric acid
- 2-Thio-4,6-dioxypyrimidine
- 2-mercapto-4,6-pyrimidinediol
- 2-thiobarbituric acid
- 4,6(1H,5H)-Pyrimidinedione, 2-mercapto-
- 4,6(1H,5H)-Pyrimidinedione, dihydro-2-thioxo-
- 4,6-Dihydroxy-2-mercaptopyrimidine
- 4,6-Dihydroxy-2-thiopyrimidine
- Austranal
- Bathyran
- NSC 4733
- Thiobarbituric acid
- USAF EK-660
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -275.04 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 0.70 | kJ/mol | Thermophysical Study of 2-Thiobarbituric Acids by Differential Scanning Calorimetry |
| IE | 8.47 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | -1.093 | Crippen Calculated Property | |
| McVol | 91.510 | ml/mol | McGowan Calculated Property |
| Tfus | 546.24 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [196.13; 247.50] | J/mol×K | [620.72; 906.59] | 
|
| Cp,gas | 196.13 | J/mol×K | 620.72 | Joback Calculated Property |
| Cp,gas | 206.56 | J/mol×K | 668.37 | Joback Calculated Property |
| Cp,gas | 216.38 | J/mol×K | 716.01 | Joback Calculated Property |
| Cp,gas | 225.49 | J/mol×K | 763.66 | Joback Calculated Property |
| Cp,gas | 233.78 | J/mol×K | 811.30 | Joback Calculated Property |
| Cp,gas | 241.16 | J/mol×K | 858.95 | Joback Calculated Property |
| Cp,gas | 247.50 | J/mol×K | 906.59 | Joback Calculated Property |
| ΔsubH | 110.00 ± 4.00 | kJ/mol | 430.50 | NIST |
Similar Compounds
Find more compounds similar to Barbituric acid, 2-thio-.
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
- Crippen Method
- 5-Isopropylbarbituric and 2-thiobarbituric acids: An experimentaland computational study
- Thermophysical Study of 2-Thiobarbituric Acids by Differential Scanning Calorimetry
- Joback Method
- McGowan Method
- NIST Webbook
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