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Molecule
Ethylthiourea
CAS: 625-53-6 · C3H8N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 625-53-6
- Molecular Formula
- C3H8N2S
- Molecular Mass
- 104.18 g/mol
Identifiers
CAS Registry Number
625-53-6
SMILES
CCNC(=N)S
InChI Key
GMEHFXXZSWDEDB-UHFFFAOYSA-N
InChI
InChI=1S/C3H8N2S/c1-2-5-3(4)6/h2H2,1H3,(H3,4,5,6)
Names and Synonyms
- Ethylthiourea Synonym
- Thiourea, N-ethyl- Synonym
- Urea, 1-ethyl-2-thio- Synonym
- Thiourea, ethyl- Synonym
- N-Ethylthiourea Synonym
- Ethylthiourea Synonym
- ENT 61326 Synonym
- 1-Ethylthiourea Synonym
- 1-Ethyl-2-thiourea Synonym
- N-Ethylthiocarbamide Synonym
- NSC 62921 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.18 g/mol | CAS Common Chemistry |
| 104.17799999999998 g/mol | RDKit | |
| 104.178 g/mol | RDKit | |
| 104.171 g/mol | chempirical lib | |
| Boiling Point | 132 °C | CAS Common Chemistry |
| Canonical SMILES | S=C(N)NCC | CAS Common Chemistry |
| InChI | InChI=1S/C3H8N2S/c1-2-5-3(4)6/h2H2,1H3,(H3,4,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=GMEHFXXZSWDEDB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 112 °C | CAS Common Chemistry |
| Name | Ethylthiourea | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.88 Ų | RDKit |
| LogP | 0.46047 | RDKit |
| 0.4605 | RDKit | |
| Molar Refractivity | 30.389399999999995 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 |
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.
