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Molecule
Thioguanine
CAS: 154-42-7 · C5H5N5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 154-42-7
- Molecular Formula
- C5H5N5S
- Molecular Mass
- 167.20 g/mol
Identifiers
CAS Registry Number
154-42-7
SMILES
N=c1nc(S)c2nc[nH]c2[nH]1
InChI Key
WYWHKKSPHMUBEB-UHFFFAOYSA-N
InChI
InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
Names and Synonyms
- Thioguanine Common Name
- Tioguanin Synonym
- 6H-Purine-6-thione, 2-amino-1,9-dihydro- Synonym
- 6H-Purine-6-thione, 2-amino-1,7-dihydro- Synonym
- Purine-6(1H)-thione, 2-amino- Synonym
- Purine-6(1H)-thione, 2,3-dihydro-2-imino- Synonym
- Purine-6-thiol, 2-amino- Synonym
- 2-Amino-1,9-dihydro-6H-purine-6-thione Synonym
- NSC 752 Synonym
- Tabloid Synonym
- 6-Thioguanine Synonym
- Guanine, thio- Synonym
- Thioguanine Synonym
- 2-Amino-6-mercaptopurine Synonym
- 6-Mercaptoguanine Synonym
- 2-Aminopurine-6-thiol Synonym
- Tioguanine Synonym
- 2-Amino-9H-purine-6(1H)-thione Synonym
- NSC 76504 Synonym
- Lanvis Synonym
- 2-Amino-9H-purine-6-thiol Synonym
- Thioguanine Tabloid Synonym
- 2-Amino-3,7-dihydropurine-6-thione Synonym
- 2-Amino-1H-purine-6(7H)-thione Synonym
- 2-Amino-1,9-dihydro-purine-6-thione Synonym
- 2-Amino-7H-purine-6-thiol Synonym
- 6-TG Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.20 g/mol | CAS Common Chemistry |
| 167.197 g/mol | RDKit | |
| 167.19 g/mol | chempirical lib | |
| Canonical SMILES | S=C1N=C(N)NC=2N=CNC12 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=WYWHKKSPHMUBEB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >360 °C | CAS Common Chemistry |
| Name | Thioguanine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 81.21000000000001 Ų | RDKit |
| 81.21 Ų | RDKit | |
| 86.05 Ų | chempirical lib | |
| LogP | 0.054169999999999996 | RDKit |
| 0.0542 | RDKit | |
| Molar Refractivity | 41.3461 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 167.02656616 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 167.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5N5S.
