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Molecule
2-Imidazolidinethione
CAS: 872-35-5 · C3H4N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 872-35-5
- Molecular Formula
- C3H4N2S
- Molecular Mass
- 100.15 g/mol
Identifiers
CAS Registry Number
872-35-5
SMILES
Sc1ncc[nH]1
InChI Key
OXFSTTJBVAAALW-UHFFFAOYSA-N
InChI
InChI=1S/C3H4N2S/c6-3-4-1-2-5-3/h1-2H,(H2,4,5,6)
Names and Synonyms
- 2-Imidazolidinethione Systematic Name
- 2H-Imidazole-2-thione, 1,3-dihydro- Synonym
- Imidazole-2-thiol Synonym
- 4-Imidazoline-2-thione Synonym
- 2-Imidazolemercaptan Synonym
- 1,3-Dihydro-2H-imidazole-2-thione Synonym
- 2-Mercaptoimidazole Synonym
- 1H-Imidazole-2-thiol Synonym
- 2-Thioxo-2,3-dihydroimidazole Synonym
- 1,3-Vinylenethiourea Synonym
- 2-Mercapto-1H-imidazole Synonym
- 1,3-Dihydroimidazole-2-thione Synonym
- NSC 112715 Synonym
- 2-Thioimidazole Synonym
- 1-Imidazole-2(3H)-thione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.15 g/mol | CAS Common Chemistry |
| 100.14599999999999 g/mol | RDKit | |
| 100.146 g/mol | RDKit | |
| 101.024 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Imidazolidinethione | CAS Common Chemistry |
| Canonical SMILES | S=C1NC=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H4N2S/c6-3-4-1-2-5-3/h1-2H,(H2,4,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=OXFSTTJBVAAALW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 225-227 °C | CAS Common Chemistry |
| Name | 2-Mercaptoimidazole | CAS Common Chemistry |
| 2-Imidazolidinethione | 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 | 1 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 0.6984 | RDKit |
| Molar Refractivity | 25.8397 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 100.009519128 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 100.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H4N2S.
