Back to Search
Methylthiourea
CAS: 598-52-7 | C2H6N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
598-52-7
Molecular Formula:
C2H6N2S
Molecular Weight:
90.151 g/mol
Names and Synonyms:
Methylthiourea
Synonym
Thiourea, N-methyl-
Synonym
Urea, 1-methyl-2-thio-
Synonym
Thiourea, methyl-
Synonym
Pseudourea, 1-methyl-2-thio-
Synonym
N-Methylthiourea
Synonym
Methylthiourea
Synonym
1-Methyl-2-thiourea
Synonym
1-Methylthiourea
Synonym
1-Methylthiocarbamide
Synonym
Methylthiocarbamide
Synonym
N-Methylthiocarbamide
Synonym
Monomethylthiourea
Synonym
N-Methyl-2-thiourea
Synonym
NSC 30213
Synonym
Identifiers:
SMILES:
CNC(=N)S
InChI:
InChI=1S/C2H6N2S/c1-4-2(3)5/h1H3,(H3,3,4,5)
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 | 90.151 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 | 1 count | RDKit |
| Hydrogen Bond Donors | 3 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 | 35.88 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.07036999999999988 | RDKit |
| molecular_mass | 90.15 g/mol | Legacy Database |
| cas-canonical-smile | S=C(N)NC None | Legacy Database |
| cas-inchi | InChI=1S/C2H6N2S/c1-4-2(3)5/h1H3,(H3,3,4,5) None | Legacy Database |
| cas-inchi-key | InChIKey=KQJQICVXLJTWQD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 120 °C None | Legacy Database |
| cas-name | Methylthiourea None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.772399999999998 | RDKit |