Back to Search
N,N′-Diethylthiourea
CAS: 105-55-5 | C5H12N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
105-55-5
Molecular Formula:
C5H12N2S
Molecular Mass:
132.23 g/mol
Names and Synonyms:
N,N′-Diethylthiourea
Thiourea, N,N′-diethyl-
Urea, 1,3-diethyl-2-thio-
N,N′-Diethylthiourea
1,3-Diethylthiourea
1,3-Diethyl-2-thiourea
Pennzone E
U 15030
N,N′-Diethylthiocarbamide
Thiate H
Accel EUR
Nocceler EUR
NSC 3507
Robac DETU
Rhenogran DETU
Sanceler EUR
Diethylthiourea
Accelerator DETU
Accelerator EUR
Identifiers:
SMILES:
CCN=C(S)NCC
InChI:
InChI=1S/C5H12N2S/c1-3-6-5(8)7-4-2/h3-4H2,1-2H3,(H2,6,7,8)
Key Properties
Melting Point
68-71 °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 | 132.23 g/mol | CAS Common Chemistry |
| 132.232 g/mol | RDKit | |
| 132.072119384 g/mol | RDKit | |
| Canonical SMILES | S=C(NCC)NCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H12N2S/c1-3-6-5(8)7-4-2/h3-4H2,1-2H3,(H2,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=FLVIGYVXZHLUHP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68-71 °C | CAS Common Chemistry |
| Name | N,N′-Diethylthiourea | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 24.39 Ų | RDKit |
| LogP | 0.9016000000000001 | RDKit |
| Molar Refractivity | 40.63870000000001 | RDKit |
