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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 Mass:
100.15 g/mol
Names and Synonyms:
2-Imidazolidinethione
2H-Imidazole-2-thione, 1,3-dihydro-
Imidazole-2-thiol
4-Imidazoline-2-thione
2-Imidazolemercaptan
1,3-Dihydro-2H-imidazole-2-thione
2-Mercaptoimidazole
1H-Imidazole-2-thiol
2-Thioxo-2,3-dihydroimidazole
1,3-Vinylenethiourea
2-Mercapto-1H-imidazole
1,3-Dihydroimidazole-2-thione
NSC 112715
2-Thioimidazole
1-Imidazole-2(3H)-thione
Identifiers:
SMILES:
Sc1ncc[nH]1
InChI:
InChI=1S/C3H4N2S/c6-3-4-1-2-5-3/h1-2H,(H2,4,5,6)
Key Properties
Melting Point
225-227 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.15 g/mol | CAS Common Chemistry |
| 100.14599999999999 g/mol | RDKit | |
| 100.009519128 g/mol | RDKit | |
| 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 | RDKit |
