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Molecule
N,N′-Dimethylthiourea
CAS: 534-13-4 · C3H8N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 534-13-4
- Molecular Formula
- C3H8N2S
- Molecular Mass
- 104.18 g/mol
Identifiers
CAS Registry Number
534-13-4
SMILES
CN=C(S)NC
InChI Key
VLCDUOXHFNUCKK-UHFFFAOYSA-N
InChI
InChI=1S/C3H8N2S/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)
Names and Synonyms
- N,N′-Dimethylthiourea Synonym
- Thiourea, N,N′-dimethyl- Synonym
- Urea, 1,3-dimethyl-2-thio- Synonym
- N,N′-Dimethylthiourea Synonym
- Dimethylthiocarbamide Synonym
- sym-Dimethylthiourea Synonym
- 1,3-Dimethylthiourea Synonym
- 1,3-Dimethyl-2-thiourea Synonym
- 1,3-Dimethylisothiourea Synonym
- NSC 8727 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.18 g/mol | CAS Common Chemistry |
| 104.178 g/mol | RDKit | |
| 104.171 g/mol | chempirical lib | |
| Canonical SMILES | S=C(NC)NC | CAS Common Chemistry |
| InChI | InChI=1S/C3H8N2S/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=VLCDUOXHFNUCKK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 62 °C | CAS Common Chemistry |
| Name | N,N′-Dimethylthiourea | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 24.39 Ų | RDKit |
| LogP | 0.12140000000000006 | RDKit |
| 0.1214 | RDKit | |
| Molar Refractivity | 31.40469999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 104.04081925599999 g/mol | RDKit |
| Boiling Point | 155 °C @ 0.9 Torr | CAS Common Chemistry |
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 = 104.18 g/mol. Edit any field — others recompute live.
