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N,N′-Dimethylthiourea
CAS: 534-13-4 | C3H8N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
534-13-4
Molecular Formula:
C3H8N2S
Molecular Weight:
104.178 g/mol
Names and Synonyms:
N,N′-Dimethylthiourea
Thiourea, N,N′-dimethyl-
Urea, 1,3-dimethyl-2-thio-
N,N′-Dimethylthiourea
Dimethylthiocarbamide
sym-Dimethylthiourea
1,3-Dimethylthiourea
1,3-Dimethyl-2-thiourea
1,3-Dimethylisothiourea
NSC 8727
Identifiers:
SMILES:
CN=C(S)NC
InChI:
InChI=1S/C3H8N2S/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)
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 | 104.18 g/mol | Legacy Database |
| cas-boiling-point | 155 °C @ Press: 0.9 Torr None | Legacy Database |
| cas-canonical-smile | S=C(NC)NC None | Legacy Database |
| cas-inchi | InChI=1S/C3H8N2S/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=VLCDUOXHFNUCKK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 62 °C None | Legacy Database |
| cas-name | N,N′-Dimethylthiourea None | Legacy Database |
| LogP | 0.12140000000000006 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 104.178 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 104.04081925599999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 24.39 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.40469999999999 | RDKit |
