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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 Weight:
90.15100000000001 g/mol
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
Identifiers:
SMILES:
CSC(=N)N
InChI:
InChI=1S/C2H6N2S/c1-5-2(3)4/h1H3,(H3,3,4)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 90.15100000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 90.02516919199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 49.870000000000005 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.24287000000000009 | RDKit |
| molecular_mass | 90.15 g/mol | Legacy Database |
| cas-canonical-smile | N=C(SC)N None | Legacy Database |
| cas-inchi | InChI=1S/C2H6N2S/c1-5-2(3)4/h1H3,(H3,3,4) None | Legacy Database |
| cas-inchi-key | InChIKey=SDDKIZNHOCEXTF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 244 °C (decomp) @ Solvent: Water, Ethanol None | Legacy Database |
| cas-name | Methylisothiourea None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.429100000000002 | RDKit |