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Molecule
Methylisothiourea
CAS: 2986-19-8 · C2H6N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2986-19-8
- Molecular Formula
- C2H6N2S
- Molecular Mass
- 90.15 g/mol
Identifiers
CAS Registry Number
2986-19-8
SMILES
CSC(=N)N
InChI Key
SDDKIZNHOCEXTF-UHFFFAOYSA-N
InChI
InChI=1S/C2H6N2S/c1-5-2(3)4/h1H3,(H3,3,4)
Names and Synonyms
- Methylisothiourea Synonym
- Carbamimidothioic acid, methyl ester Synonym
- Pseudourea, 2-methyl-2-thio- Synonym
- 2-Methyl-2-thiopseudourea Synonym
- Methylisothiourea Synonym
- S-Methylisothiourea Synonym
- S-Methylthiopseudourea Synonym
- 2-Methylpseudothiourea Synonym
- 2-Methylisothiourea Synonym
- Methylisothiuronium Synonym
- Methylthiopseudourea Synonym
- S-Methylthiourea Synonym
- S-Methylpseudothiourea Synonym
- 2-Methyl-2-pseudothiourea Synonym
- 2-Methylthiourea Synonym
- Methyl carbamimidothioate Synonym
- (Methylsulfanyl)methanimidamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 90.15 g/mol | CAS Common Chemistry |
| 90.15100000000001 g/mol | RDKit | |
| 90.151 g/mol | RDKit | |
| 90.144 g/mol | chempirical lib | |
| Canonical SMILES | N=C(SC)N | CAS Common Chemistry |
| InChI | InChI=1S/C2H6N2S/c1-5-2(3)4/h1H3,(H3,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=SDDKIZNHOCEXTF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 244 °C (decomp) @ Solvent: Water, Ethanol | CAS Common Chemistry |
| Name | Methylisothiourea | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.870000000000005 Ų | RDKit |
| 49.87 Ų | RDKit | |
| LogP | 0.24287000000000009 | RDKit |
| 0.2429 | RDKit | |
| Molar Refractivity | 25.429100000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 90.02516919199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 90.15 g/mol. Edit any field — others recompute live.
