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Trimethylthiourea
CAS: 2489-77-2 | C4H10N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2489-77-2
Molecular Formula:
C4H10N2S
Molecular Weight:
118.205 g/mol
Names and Synonyms:
Trimethylthiourea
Thiourea, N,N,N′-trimethyl-
Urea, 1,1,3-trimethyl-2-thio-
Thiourea, trimethyl-
N,N,N′-Trimethylthiourea
Trimethylthiourea
1,1,3-Trimethylthiourea
1,3,3-Trimethylthiourea
Thiate E
Nocceler TMU
Sanceler TMU
NSC 153385
Thiate EF 2
Identifiers:
SMILES:
CN=C(S)N(C)C
InChI:
InChI=1S/C4H10N2S/c1-5-4(7)6(2)3/h1-3H3,(H,5,7)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 118.21 g/mol | Legacy Database |
| cas-canonical-smile | S=C(NC)N(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H10N2S/c1-5-4(7)6(2)3/h1-3H3,(H,5,7) None | Legacy Database |
| cas-inchi-key | InChIKey=JAEZSIYNWDWMMN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 87-88 °C None | Legacy Database |
| cas-name | Trimethylthiourea None | Legacy Database |
| LogP | 0.46360000000000007 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 118.205 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 118.05646931999999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 15.6 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.032 | RDKit |
