- InChI
- InChI=1S/C5H8N4S/c1-10-5-8-3(6)2-4(7)9-5/h2H,1H3,(H4,6,7,8,9)
- InChI Key
- AHAIUNAIAHSWPG-UHFFFAOYSA-N
- Formula
- C5H8N4S
- SMILES
- CSc1nc(N)cc(N)n1
- Molecular Weight1
- 156.21
- CAS
- 1005-39-6
- Other Names
-
- Pyrimidine, 4,6-diamino-2-(methylthio)-
- 2-Methylthio-4,6-diaminopyrimidine
- 4,6-Diamino-2-methyl-mercaptopyrimidine
- 2-methylthiopyrimidine-4,6-diamine
- 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 | 0.5558 | Relay (1.0) Calculated Property | |
| ΔfG° | 312.16 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 92.75 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 93.55 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.06 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.56 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.363 | Crippen Calculated Property | |
| McVol | 113.820 | ml/mol | McGowan Calculated Property |
| Pc | 4598.75 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 564.93 | K | Relay (1.0) Calculated Property |
| Tc | 856.87 | K | Relay (1.0) Calculated Property |
| Tfus | 441.32 | K | Relay (1.0) Calculated Property |
| Vc | 0.393 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 4,6-Pyrimidinediamine, 2-(methylthio)-.
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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