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Ethylene Thiourea
CAS: 96-45-7 | C3H6N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
96-45-7
Molecular Formula:
C3H6N2S
Molecular Weight:
102.162 g/mol
Names and Synonyms:
Ethylene Thiourea
2-Imidazolidinethione
Imidazoline-2-thiol
Ethylenethiourea
N,N′-Ethylenethiourea
Warecure C
Thiourea, N,N′-1,2-ethanediyl-
NA 22
Tetrahydro-2H-imidazole-2-thione
Imidazoline-2(3H)-thione
2-Mercaptoimidazoline
Imidazolidinethione
Mercaptoimidazoline
2-Mercapto-2-imidazoline
2-Imidazoline-2-thiol
4,5-Dihydro-2-mercaptoimidazole
Rhodanin S 62
1,3-Ethylenethiourea
Pennac CRA
ETU
Mercazin I
Rhenogran ETU
Vulkacit NPV/C
Soxinol 22
Nocceler 22
2-Thioimidazolidine
Accel 22
Accel 22S
Sanceler 22
Sanceler 22C
2-Mercapto-4,5-dihydroimidazole
Ethylenethiocarbamide
ETC
END 75
Sanceler 22S
ETU 22S
ETU 80
Rhenogran ETU 80
TU 2
Sanmix 22-80E
Rhenogran ETU 75
ETU 75
Accelerator ETU
Accelerator NA 22
Identifiers:
SMILES:
SC1=NCCN1
InChI:
InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)
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 | 102.162 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 102.02516919199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 24.39 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.12459999999999999 | RDKit |
| molecular_mass | 102.16 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Ethylene_thiourea None | Legacy Database |
| cas-boiling-point | 347.18 °C None | Legacy Database |
| cas-canonical-smile | S=C1NCCN1 None | Legacy Database |
| cas-inchi | InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=PDQAZBWRQCGBEV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 199-204 °C None | Legacy Database |
| cas-name | Ethylenethiourea None | Legacy Database |
| wikipedia-name | Ethylene thiourea None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.290699999999994 | RDKit |
