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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 Mass:
90.15 g/mol
Names and Synonyms:
Methylthiourea
Thiourea, N-methyl-
Urea, 1-methyl-2-thio-
Thiourea, methyl-
Pseudourea, 1-methyl-2-thio-
N-Methylthiourea
Methylthiourea
1-Methyl-2-thiourea
1-Methylthiourea
1-Methylthiocarbamide
Methylthiocarbamide
N-Methylthiocarbamide
Monomethylthiourea
N-Methyl-2-thiourea
NSC 30213
Identifiers:
SMILES:
CNC(=N)S
InChI:
InChI=1S/C2H6N2S/c1-4-2(3)5/h1H3,(H3,3,4,5)
Key Properties
Melting Point
120 °C
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 |
| 90.151 g/mol | RDKit | |
| 90.02516919199999 g/mol | RDKit | |
| Canonical SMILES | S=C(N)NC | CAS Common Chemistry |
| InChI | InChI=1S/C2H6N2S/c1-4-2(3)5/h1H3,(H3,3,4,5) | CAS Common Chemistry |
| InChI Key | InChIKey=KQJQICVXLJTWQD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120 °C | CAS Common Chemistry |
| Name | Methylthiourea | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.88 Ų | RDKit |
| LogP | 0.07036999999999988 | RDKit |
| Molar Refractivity | 25.772399999999998 | RDKit |
