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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 Weight:
150.253 g/mol
Names and Synonyms:
Amino-3H-1,2,4-Dithiazole-3-Thione
3-Imino-3H-1,2,4-dithiazole-5-thiol
3-Amino-1,2,4-dithiazol-5-thione
NSC 65248
5-Amino-3H-1,2,4-dithiazole-3-thione
5-Amino-1,2,4-dithiazole-3-thione
5-Imino-3-thio-1,2,4-dithiazolidine
Xanthane hydride
5-Imino-1,2,4-dithiazolidin-3-thione
5-Imino-1,2,4-dithiazolidine-3-thione
Xanthanohydrogen
Isoperthiocyanic acid
Amino-3H-1,2,4-dithiazole-3-thione
1,2,4-Dithiazolidine-3-thione, 5-imino-
3H-1,2,4-Dithiazole-3-thione, 5-amino-
3H-1,2,4-Dithiazole-3-thione, amino-
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 150.253 g/mol | RDKit |
| Exact | Exact Molecular Weight | 149.938011064 g/mol | RDKit |
| Heavy | Heavy Atom Count | 7 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 36.74 Ų | RDKit |
| Physical Properties | LogP | 0.9727700000000001 | RDKit |
| molecular_mass | 150.25 g/mol | Legacy Database | |
| cas-canonical-smile | S=C1N=C(SS1)N | Legacy Database | |
| cas-inchi | InChI=1S/C2H2N2S3/c3-1-4-2(5)7-6-1/h(H2,3,4,5) | Legacy Database | |
| cas-inchi-key | InChIKey=YWZHEXZIISFIDA-UHFFFAOYSA-N | Legacy Database | |
| cas-name | Amino-3H-1,2,4-dithiazole-3-thione | Legacy Database | |
| Molar | Molar Refractivity | 33.0977 | RDKit |
