- InChI
- InChI=1S/C4H6N4S/c5-2-1-3(6)8-4(9)7-2/h1H,(H5,5,6,7,8,9)
- InChI Key
- QCAWOHUJKPKOMD-UHFFFAOYSA-N
- Formula
- C4H6N4S
- SMILES
- Nc1cc(N)[nH]c(=S)n1
- Molecular Weight1
- 142.18
- CAS
- 1004-39-3
- Other Names
-
- 2-Mercapto-4,6-diaminopyrimidine
- 4,6-Diamino-2-mercaptopyrimidine
- 4,6-Diamino-2-thiopyrimidine
- 4,6-Diamino-2-pyrimidinethiol
- 4,6-Diamino-2-thiopyrimdine
- 2-Thiol-4,6-diamino-pyrimidine
- 4,6-diaminopyrimidine-2-thiol
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.5831 | Relay (1.0) Calculated Property | |
| ΔfG° | 257.22 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 90.89 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 133.74 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.66 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.90 | Relay (1.0) Calculated Property | |
| logPoct/wat | -0.178 | Crippen Calculated Property | |
| McVol | 99.730 | ml/mol | McGowan Calculated Property |
| Pc | 5426.69 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 605.02 | K | Relay (1.0) Calculated Property |
| Tc | 932.23 | K | Relay (1.0) Calculated Property |
| Tfus | 542.20 | K | Relay (1.0) Calculated Property |
| Vc | 0.328 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 2(1H)-Pyrimidinethione, 4,6-diamino-.
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
- McGowan Method
- NIST Webbook
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