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Molecule
Soxinol 22
CAS: 96-45-7 · C3H6N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 96-45-7
- Molecular Formula
- C3H6N2S
- Molecular Mass
- 102.16 g/mol
Identifiers
CAS Registry Number
96-45-7
SMILES
SC1=NCCN1
InChI Key
PDQAZBWRQCGBEV-UHFFFAOYSA-N
InChI
InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)
Names and Synonyms
- Soxinol 22 Synonym
- Nocceler 22 Synonym
- 2-Thioimidazolidine Synonym
- Accel 22 Synonym
- Accel 22S Synonym
- Ethylene Thiourea Synonym
- 2-Imidazolidinethione Synonym
- Imidazoline-2-thiol Synonym
- Ethylenethiourea Synonym
- N,N′-Ethylenethiourea Synonym
- Warecure C Synonym
- Thiourea, N,N′-1,2-ethanediyl- Synonym
- NA 22 Synonym
- Tetrahydro-2H-imidazole-2-thione Synonym
- Imidazoline-2(3H)-thione Synonym
- 2-Mercaptoimidazoline Synonym
- Imidazolidinethione Synonym
- Mercaptoimidazoline Synonym
- 2-Mercapto-2-imidazoline Synonym
- 2-Imidazoline-2-thiol Synonym
- 4,5-Dihydro-2-mercaptoimidazole Synonym
- Rhodanin S 62 Synonym
- 1,3-Ethylenethiourea Synonym
- Pennac CRA Synonym
- ETU Synonym
- Mercazin I Synonym
- Rhenogran ETU Synonym
- Vulkacit NPV/C Synonym
- Sanceler 22 Synonym
- Sanceler 22C Synonym
- 2-Mercapto-4,5-dihydroimidazole Synonym
- Ethylenethiocarbamide Synonym
- ETC Synonym
- END 75 Synonym
- Sanceler 22S Synonym
- ETU 22S Synonym
- ETU 80 Synonym
- Rhenogran ETU 80 Synonym
- TU 2 Synonym
- Sanmix 22-80E Synonym
- Rhenogran ETU 75 Synonym
- ETU 75 Synonym
- Accelerator ETU Synonym
- Accelerator NA 22 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 102.16 g/mol | CAS Common Chemistry |
| 102.162 g/mol | RDKit | |
| 102.155 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethylene_thiourea | CAS Common Chemistry |
| Boiling Point | 347.18 °C | CAS Common Chemistry |
| Canonical SMILES | S=C1NCCN1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=PDQAZBWRQCGBEV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 199-204 °C | CAS Common Chemistry |
| Name | Ethylenethiourea | CAS Common Chemistry |
| Ethylene thiourea | CAS Common Chemistry | |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 24.39 Ų | RDKit |
| LogP | -0.12459999999999999 | RDKit |
| -0.1246 | RDKit | |
| Molar Refractivity | 29.290699999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 102.02516919199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 102.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H6N2S.
