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S-Methylisothiourea Hemisulfate
CAS: 867-44-7 | C2H8N2O4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
867-44-7
Molecular Formula:
C2H8N2O4S2
Molecular Mass:
188.23 g/mol
Names and Synonyms:
S-Methylisothiourea Hemisulfate
Carbamimidothioic acid, methyl ester, sulfate (2:1)
Pseudourea, 2-methyl-2-thio-, sulfate (2:1)
S-Methylthiouronium sulfate (2:1)
S-Methylisothiourea sulfate (2:1)
2-Methyl-2-thiopseudourea sulfate (2:1)
S-Methylisothiourea hemisulfate
Methylthioformamidine sulfate (2:1)
Methylisothiourea sulfate (2:1)
S-Methylthiopseudourea sulfate
S-Methylisothiouronium hemisulfate
S-Methylisothiourea semisulfate
S-Methylisothiourea hemisulfuric acid salt
Bis(S-methylisothiouronium) sulfate
S-Methylisothioura hemisulfate
Identifiers:
SMILES:
CSC(=N)N.O=S(=O)(O)O
InChI:
InChI=1S/C2H6N2S.H2O4S/c1-5-2(3)4;1-5(2,3)4/h1H3,(H3,3,4);(H2,1,2,3,4)
Key Properties
Melting Point
239 °C
CAS Common Chemistry
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 | 188.23 g/mol | CAS Common Chemistry |
| 188.23000000000002 g/mol | RDKit | |
| 187.992548736 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)O.N=C(SC)N | CAS Common Chemistry |
| InChI | InChI=1S/C2H6N2S.H2O4S/c1-5-2(3)4;1-5(2,3)4/h1H3,(H3,3,4);(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=NNBBQNFHCVVQHZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 239 °C | CAS Common Chemistry |
| Name | S-Methylisothiourea hemisulfate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 124.47 Ų | RDKit |
| LogP | -0.40992999999999996 | RDKit |
| Molar Refractivity | 39.60649999999999 | RDKit |
