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Molecule
2-Amino-5-Mercapto-1,3,4-Thiadiazole
CAS: 2349-67-9 · C2H3N3S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2349-67-9
- Molecular Formula
- C2H3N3S2
- Molecular Mass
- 133.20 g/mol
Identifiers
CAS Registry Number
2349-67-9
SMILES
N=c1[nH]nc(S)s1
InChI Key
GDGIVSREGUOIJZ-UHFFFAOYSA-N
InChI
InChI=1S/C2H3N3S2/c3-1-4-5-2(6)7-1/h(H2,3,4)(H,5,6)
Names and Synonyms
- 2-Amino-5-Mercapto-1,3,4-Thiadiazole Systematic Name
- 1,3,4-Thiadiazole-2(3H)-thione, 5-amino- Synonym
- 1,3,4-Thiadiazole-2-thiol, 5-amino- Synonym
- Δ2-1,3,4-Thiadiazoline-2-thiol, 5-imino- Synonym
- 5-Amino-1,3,4-thiadiazole-2(3H)-thione Synonym
- 2-Mercapto-5-amino-1,3,4-thiadiazole Synonym
- 5-Amino-1,3,4-thiadiazole-2-thiol Synonym
- 2-Thiol-5-amino-1,3,4-thiadiazole Synonym
- 2-Amino-Δ2-1,3,4-thiadiazoline-5-thione Synonym
- 2-Amino-1,3,4-thiadiazole-5-thiol Synonym
- 5-Amino-1,3,4-thiadiazoline-2-thione Synonym
- 5-Amino-2-mercapto-1,3,4-thiadiazole Synonym
- 2-Amino-1,3,4-thiadiazol-5-thiol Synonym
- 2-Amino-1,3,4-thiadiazole-5-mercaptan Synonym
- 2-Amino-5-mercapto-1,3,4-thiadiazole Synonym
- WR 180 Synonym
- 5-Amino-3H-1,3,4-thiadiazole-2-thione Synonym
- 2-Amino-5-mercaptothiadiazole Synonym
- ATT Synonym
- NSC 209061 Synonym
- NSC 21402 Synonym
- 5-Amino-1,3,4-thiadiazole-2-thione Synonym
- 5-Thio-2-amino-[1,3,4]thiadiazole Synonym
- 5-Amino-1,3,4-thidiazole-2-thiol Synonym
- 5-Thiol-2-amino-1,3,4-thiadiazole Synonym
- 2-Mercapto-5-aminothiadiazole Synonym
- 5-Amino-1,3,4-thiadiazole-5-thiol Synonym
- 2-Amino-5-sulfhydryl-1,3,4-thiadiazole Synonym
- 5-Amino-2-sulfhydryl-1,3,4-thiadiazole Synonym
- 2-Amino-5-sulfanyl-1,3,4-thiadiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.20 g/mol | CAS Common Chemistry |
| 133.201 g/mol | RDKit | |
| 133.187 g/mol | chempirical lib | |
| Canonical SMILES | S=C1SC(=NN1)N | CAS Common Chemistry |
| InChI | InChI=1S/C2H3N3S2/c3-1-4-5-2(6)7-1/h(H2,3,4)(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=GDGIVSREGUOIJZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 235 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 2-Amino-5-mercapto-1,3,4-thiadiazole | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.53 Ų | RDKit |
| LogP | 0.23937000000000003 | RDKit |
| 0.2394 | RDKit | |
| Molar Refractivity | 29.5714 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 132.976839096 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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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 133.20 g/mol. Edit any field — others recompute live.
