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Molecule
Trimethylthiourea
CAS: 2489-77-2 · C4H10N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2489-77-2
- Molecular Formula
- C4H10N2S
- Molecular Mass
- 118.21 g/mol
Identifiers
CAS Registry Number
2489-77-2
SMILES
CN=C(S)N(C)C
InChI Key
JAEZSIYNWDWMMN-UHFFFAOYSA-N
InChI
InChI=1S/C4H10N2S/c1-5-4(7)6(2)3/h1-3H3,(H,5,7)
Names and Synonyms
- Trimethylthiourea Synonym
- Thiourea, N,N,N′-trimethyl- Synonym
- Urea, 1,1,3-trimethyl-2-thio- Synonym
- Thiourea, trimethyl- Synonym
- N,N,N′-Trimethylthiourea Synonym
- Trimethylthiourea Synonym
- 1,1,3-Trimethylthiourea Synonym
- 1,3,3-Trimethylthiourea Synonym
- Thiate E Synonym
- Nocceler TMU Synonym
- Sanceler TMU Synonym
- NSC 153385 Synonym
- Thiate EF 2 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.21 g/mol | CAS Common Chemistry |
| 118.205 g/mol | RDKit | |
| 118.198 g/mol | chempirical lib | |
| Canonical SMILES | S=C(NC)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H10N2S/c1-5-4(7)6(2)3/h1-3H3,(H,5,7) | CAS Common Chemistry |
| InChI Key | InChIKey=JAEZSIYNWDWMMN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87-88 °C | CAS Common Chemistry |
| Name | Trimethylthiourea | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 15.6 Ų | RDKit |
| LogP | 0.46360000000000007 | RDKit |
| 0.4636 | RDKit | |
| Molar Refractivity | 36.032 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 118.05646931999999 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 = 118.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H10N2S.
