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Molecule
Amino-3H-1,2,4-Dithiazole-3-Thione
CAS: 6846-35-1 · C2H2N2S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6846-35-1
- Molecular Formula
- C2H2N2S3
- Molecular Mass
- 150.25 g/mol
Identifiers
CAS Registry Number
6846-35-1
SMILES
N=c1nc(S)ss1
InChI Key
YWZHEXZIISFIDA-UHFFFAOYSA-N
InChI
InChI=1S/C2H2N2S3/c3-1-4-2(5)7-6-1/h(H2,3,4,5)
Names and Synonyms
- Amino-3H-1,2,4-Dithiazole-3-Thione Systematic Name
- 3H-1,2,4-Dithiazole-3-thione, amino- Synonym
- 3H-1,2,4-Dithiazole-3-thione, 5-amino- Synonym
- 1,2,4-Dithiazolidine-3-thione, 5-imino- Synonym
- Amino-3H-1,2,4-dithiazole-3-thione Synonym
- Isoperthiocyanic acid Synonym
- Xanthanohydrogen Synonym
- 5-Imino-1,2,4-dithiazolidine-3-thione Synonym
- 5-Imino-1,2,4-dithiazolidin-3-thione Synonym
- Xanthane hydride Synonym
- 5-Imino-3-thio-1,2,4-dithiazolidine Synonym
- 5-Amino-1,2,4-dithiazole-3-thione Synonym
- 5-Amino-3H-1,2,4-dithiazole-3-thione Synonym
- NSC 65248 Synonym
- 3-Amino-1,2,4-dithiazol-5-thione Synonym
- 3-Imino-3H-1,2,4-dithiazole-5-thiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.25 g/mol | CAS Common Chemistry |
| 150.253 g/mol | RDKit | |
| 151.24 g/mol | chempirical lib | |
| Canonical SMILES | S=C1N=C(SS1)N | CAS Common Chemistry |
| InChI | InChI=1S/C2H2N2S3/c3-1-4-2(5)7-6-1/h(H2,3,4,5) | CAS Common Chemistry |
| InChI Key | InChIKey=YWZHEXZIISFIDA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Amino-3H-1,2,4-dithiazole-3-thione | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 36.74 Ų | RDKit |
| LogP | 0.9727700000000001 | RDKit |
| 0.9728 | RDKit | |
| Molar Refractivity | 33.0977 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 149.938011064 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 |
|---|
200 ppm
180
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100
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40
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 = 150.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C2H2N2S3.
