![9H-purine, 6-[4-methyl-3-thiosemicarbazido]-](/cid/28-379-1/9H-purine-6-4-methyl-3-thiosemicarbazido.png "9H-purine, 6-[4-methyl-3-thiosemicarbazido]-")
- InChI
- InChI=1S/C7H9N7S/c1-8-7(15)14-13-6-4-5(10-2-9-4)11-3-12-6/h2-3H,1H3,(H2,8,14,15)(H2,9,10,11,12,13)
- InChI Key
- LTOKJKRIIICZQR-UHFFFAOYSA-N
- Formula
- C7H9N7S
- SMILES
- CNC(=S)NNc1ncnc2[nH]cnc12
- Molecular Weight1
- 223.26
- CAS
- 78958-61-9
- 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 | 0.6642 | Relay (1.0) Calculated Property | |
| ΔfG° | 452.72 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 343.66 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 134.46 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.95 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.71 | Relay (1.0) Calculated Property | |
| logPoct/wat | -0.708 | Crippen Calculated Property | |
| McVol | 152.480 | ml/mol | McGowan Calculated Property |
| Pc | 6290.20 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 633.34 | K | Relay (1.0) Calculated Property |
| Tc | 1057.66 | K | Relay (1.0) Calculated Property |
| Tfus | 575.52 | K | Relay (1.0) Calculated Property |
| Vc | 0.525 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 9H-purine, 6-[4-methyl-3-thiosemicarbazido]-.
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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