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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 Weight:
104.17799999999998 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)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 104.17799999999998 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 | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 35.88 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.46047 | RDKit |
| molecular_mass | 104.18 g/mol | Legacy Database |
| cas-boiling-point | 132 °C None | Legacy Database |
| cas-canonical-smile | S=C(N)NCC None | Legacy Database |
| cas-inchi | InChI=1S/C3H8N2S/c1-2-5-3(4)6/h2H2,1H3,(H3,4,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=GMEHFXXZSWDEDB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 112 °C None | Legacy Database |
| cas-name | Ethylthiourea None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.389399999999995 | RDKit |
