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2-Imidazolidinethione
CAS: 872-35-5 | C3H4N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
872-35-5
Molecular Formula:
C3H4N2S
Molecular Weight:
100.14599999999999 g/mol
Names and Synonyms:
2-Imidazolidinethione
1-Imidazole-2(3H)-thione
2-Thioimidazole
NSC 112715
1,3-Dihydroimidazole-2-thione
2-Mercapto-1H-imidazole
1,3-Vinylenethiourea
2-Thioxo-2,3-dihydroimidazole
1H-Imidazole-2-thiol
2-Mercaptoimidazole
1,3-Dihydro-2H-imidazole-2-thione
2-Imidazolemercaptan
4-Imidazoline-2-thione
Imidazole-2-thiol
2H-Imidazole-2-thione, 1,3-dihydro-
Identifiers:
SMILES:
Sc1ncc[nH]1
InChI:
InChI=1S/C3H4N2S/c6-3-4-1-2-5-3/h1-2H,(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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 100.15 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/2-Imidazolidinethione None | Legacy Database |
| cas-canonical-smile | S=C1NC=CN1 None | Legacy Database |
| cas-inchi | InChI=1S/C3H4N2S/c6-3-4-1-2-5-3/h1-2H,(H2,4,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=OXFSTTJBVAAALW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 225-227 °C None | Legacy Database |
| cas-name | 2-Mercaptoimidazole None | Legacy Database |
| wikipedia-name | 2-Imidazolidinethione None | Legacy Database |
| LogP | 0.6984 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 100.14599999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 100.009519128 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 | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 28.68 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.8397 | RDKit |
