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Tetramethylthiourea
CAS: 2782-91-4 | C5H12N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2782-91-4
Molecular Formula:
C5H12N2S
Molecular Weight:
132.232 g/mol
Names and Synonyms:
Tetramethylthiourea
NA 101
NSC 102499
Basthioryl
1,1,3,3-Tetramethyl-2-thiourea
Tetramethylthiourea
N,N,N′,N′-Tetramethylthiourea
Thiourea, tetramethyl-
Urea, 1,1,3,3-tetramethyl-2-thio-
Thiourea, N,N,N′,N′-tetramethyl-
Identifiers:
SMILES:
CN(C)C(=S)N(C)C
InChI:
InChI=1S/C5H12N2S/c1-6(2)5(8)7(3)4/h1-4H3
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 | 132.23 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Tetramethylthiourea None | Legacy Database |
| cas-boiling-point | 245 °C None | Legacy Database |
| cas-canonical-smile | S=C(N(C)C)N(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H12N2S/c1-6(2)5(8)7(3)4/h1-4H3 None | Legacy Database |
| cas-inchi-key | InChIKey=MNOILHPDHOHILI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 9-78 °C None | Legacy Database |
| cas-name | Tetramethylthiourea None | Legacy Database |
| wikipedia-name | Tetramethylthiourea None | Legacy Database |
| LogP | 0.3945000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 132.232 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 132.072119384 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 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 | 6.48 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.97200000000001 | RDKit |
