Back to Search
Molecule
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
Identifiers
CAS Registry Number
867-44-7
SMILES
CSC(=N)N.O=S(=O)(O)O
InChI Key
NNBBQNFHCVVQHZ-UHFFFAOYSA-N
InChI
InChI=1S/C2H6N2S.H2O4S/c1-5-2(3)4;1-5(2,3)4/h1H3,(H3,3,4);(H2,1,2,3,4)
Names and Synonyms
- S-Methylisothiourea Hemisulfate Common Name
- Carbamimidothioic acid, methyl ester, sulfate (2:1) Synonym
- Pseudourea, 2-methyl-2-thio-, sulfate (2:1) Synonym
- S-Methylthiouronium sulfate (2:1) Synonym
- S-Methylisothiourea sulfate (2:1) Synonym
- 2-Methyl-2-thiopseudourea sulfate (2:1) Synonym
- S-Methylisothiourea hemisulfate Synonym
- Methylthioformamidine sulfate (2:1) Synonym
- Methylisothiourea sulfate (2:1) Synonym
- S-Methylthiopseudourea sulfate Synonym
- S-Methylisothiouronium hemisulfate Synonym
- S-Methylisothiourea semisulfate Synonym
- S-Methylisothiourea hemisulfuric acid salt Synonym
- Bis(S-methylisothiouronium) sulfate Synonym
- S-Methylisothioura hemisulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.23 g/mol | CAS Common Chemistry |
| 188.23000000000002 g/mol | RDKit | |
| 188.216 g/mol | chempirical lib | |
| 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 |
| -0.4099 | RDKit | |
| Molar Refractivity | 39.60649999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 187.992548736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 188.23 g/mol. Edit any field — others recompute live.
