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Ethylthiourea
CAS: 625-53-6 | C3H8N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
625-53-6
Molecular Formula:
C3H8N2S
Molecular Mass:
104.18 g/mol
Names and Synonyms:
Ethylthiourea
Thiourea, N-ethyl-
Urea, 1-ethyl-2-thio-
Thiourea, ethyl-
N-Ethylthiourea
Ethylthiourea
ENT 61326
1-Ethylthiourea
1-Ethyl-2-thiourea
N-Ethylthiocarbamide
NSC 62921
Identifiers:
SMILES:
CCNC(=N)S
InChI:
InChI=1S/C3H8N2S/c1-2-5-3(4)6/h2H2,1H3,(H3,4,5,6)
Key Properties
Boiling Point
132 °C
CAS Common Chemistry
Melting Point
112 °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 | 104.18 g/mol | CAS Common Chemistry |
| 104.17799999999998 g/mol | RDKit | |
| 104.04081925599999 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 30.389399999999995 | RDKit |
