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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
Names and Synonyms:
Amino-3H-1,2,4-Dithiazole-3-Thione
3H-1,2,4-Dithiazole-3-thione, amino-
3H-1,2,4-Dithiazole-3-thione, 5-amino-
1,2,4-Dithiazolidine-3-thione, 5-imino-
Amino-3H-1,2,4-dithiazole-3-thione
Isoperthiocyanic acid
Xanthanohydrogen
5-Imino-1,2,4-dithiazolidine-3-thione
5-Imino-1,2,4-dithiazolidin-3-thione
Xanthane hydride
5-Imino-3-thio-1,2,4-dithiazolidine
5-Amino-1,2,4-dithiazole-3-thione
5-Amino-3H-1,2,4-dithiazole-3-thione
NSC 65248
3-Amino-1,2,4-dithiazol-5-thione
3-Imino-3H-1,2,4-dithiazole-5-thiol
Identifiers:
SMILES:
N=c1nc(S)ss1
InChI:
InChI=1S/C2H2N2S3/c3-1-4-2(5)7-6-1/h(H2,3,4,5)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.25 g/mol | CAS Common Chemistry |
| 150.253 g/mol | RDKit | |
| 149.938011064 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 33.0977 | RDKit |
