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Methylisothiourea
CAS: 2986-19-8 | C2H6N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2986-19-8
Molecular Formula:
C2H6N2S
Molecular Mass:
90.15 g/mol
Names and Synonyms:
Methylisothiourea
Carbamimidothioic acid, methyl ester
Pseudourea, 2-methyl-2-thio-
2-Methyl-2-thiopseudourea
Methylisothiourea
S-Methylisothiourea
S-Methylthiopseudourea
2-Methylpseudothiourea
2-Methylisothiourea
Methylisothiuronium
Methylthiopseudourea
S-Methylthiourea
S-Methylpseudothiourea
2-Methyl-2-pseudothiourea
2-Methylthiourea
Methyl carbamimidothioate
(Methylsulfanyl)methanimidamide
Identifiers:
SMILES:
CSC(=N)N
InChI:
InChI=1S/C2H6N2S/c1-5-2(3)4/h1H3,(H3,3,4)
Key Properties
Melting Point
244 °C (decomp) @ Solvent: Water, Ethanol
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 | 90.15 g/mol | CAS Common Chemistry |
| 90.15100000000001 g/mol | RDKit | |
| 90.02516919199999 g/mol | RDKit | |
| 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 |
| LogP | 0.24287000000000009 | RDKit |
| Molar Refractivity | 25.429100000000002 | RDKit |
