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Molecule
2-Amino-1,3,5-Triazine-4,6-Dithiol
CAS: 2770-75-4 · C3H4N4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2770-75-4
- Molecular Formula
- C3H4N4S2
- Molecular Mass
- 160.23 g/mol
Identifiers
CAS Registry Number
2770-75-4
SMILES
N=c1nc(S)[nH]c(S)n1
InChI Key
QQLZTRHXUSFZOM-UHFFFAOYSA-N
InChI
InChI=1S/C3H4N4S2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)
Names and Synonyms
- 2-Amino-1,3,5-Triazine-4,6-Dithiol Systematic Name
- 1,3,5-Triazine-2,4(1H,3H)-dithione, 6-amino- Synonym
- s-Triazine-2,4-dithiol, 6-amino- Synonym
- Ammelide, dithio- Synonym
- 6-Amino-1,3,5-triazine-2,4(1H,3H)-dithione Synonym
- Dithioammelide Synonym
- 2-Amino-4,6-dimercapto-s-triazine Synonym
- NSC 8147 Synonym
- 2-Amino-1,3,5-triazine-4,6-dithiol Synonym
- 6-Amino-1,3,5-triazine-2,4-dithiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.23 g/mol | CAS Common Chemistry |
| 160.227 g/mol | RDKit | |
| 160.213 g/mol | chempirical lib | |
| Density | 1.68 g/cm³ | CAS Common Chemistry |
| 1.6815 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | S=C1N=C(N)NC(=S)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H4N4S2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=QQLZTRHXUSFZOM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Amino-1,3,5-triazine-4,6-dithiol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.42 Ų | RDKit |
| LogP | -0.1384299999999999 | RDKit |
| -0.1384 | RDKit | |
| Molar Refractivity | 36.741400000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 159.987738128 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 160.23 g/mol; density = 1.680 g/mL. Edit any field — others recompute live.
