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Molecule
N,N′-Diethylthiourea
CAS: 105-55-5 · C5H12N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 105-55-5
- Molecular Formula
- C5H12N2S
- Molecular Mass
- 132.23 g/mol
Identifiers
CAS Registry Number
105-55-5
SMILES
CCN=C(S)NCC
InChI Key
FLVIGYVXZHLUHP-UHFFFAOYSA-N
InChI
InChI=1S/C5H12N2S/c1-3-6-5(8)7-4-2/h3-4H2,1-2H3,(H2,6,7,8)
Names and Synonyms
- N,N′-Diethylthiourea Systematic Name
- Thiourea, N,N′-diethyl- Synonym
- Urea, 1,3-diethyl-2-thio- Synonym
- N,N′-Diethylthiourea Synonym
- 1,3-Diethylthiourea Synonym
- 1,3-Diethyl-2-thiourea Synonym
- Pennzone E Synonym
- U 15030 Synonym
- N,N′-Diethylthiocarbamide Synonym
- Thiate H Synonym
- Accel EUR Synonym
- Nocceler EUR Synonym
- NSC 3507 Synonym
- Robac DETU Synonym
- Rhenogran DETU Synonym
- Sanceler EUR Synonym
- Diethylthiourea Synonym
- Accelerator DETU Synonym
- Accelerator EUR Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.23 g/mol | CAS Common Chemistry |
| 132.232 g/mol | RDKit | |
| 132.225 g/mol | chempirical lib | |
| 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 |
| 0.9016 | RDKit | |
| Molar Refractivity | 40.63870000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 132.072119384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 132.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H12N2S.
