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Molecule
Methylthiourea
CAS: 598-52-7 · C2H6N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 598-52-7
- Molecular Formula
- C2H6N2S
- Molecular Mass
- 90.15 g/mol
Identifiers
CAS Registry Number
598-52-7
SMILES
CNC(=N)S
InChI Key
KQJQICVXLJTWQD-UHFFFAOYSA-N
InChI
InChI=1S/C2H6N2S/c1-4-2(3)5/h1H3,(H3,3,4,5)
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 90.15 g/mol | CAS Common Chemistry |
| 90.151 g/mol | RDKit | |
| 90.144 g/mol | chempirical lib | |
| 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 |
| 0.0704 | RDKit | |
| Molar Refractivity | 25.772399999999998 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
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.
External Resources
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MW = 90.15 g/mol. Edit any field — others recompute live.
