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1-[2-(Dimethylamino)Ethyl]-1,2-Dihydro-5H-Tetrazole-5-Thione
CAS: 61607-68-9 | C5H11N5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
61607-68-9
Molecular Formula:
C5H11N5S
Molecular Mass:
173.25 g/mol
Names and Synonyms:
1-[2-(Dimethylamino)Ethyl]-1,2-Dihydro-5H-Tetrazole-5-Thione
1-(2-N,N-Dimethylaminoethyl)-5-mercaptotetrazole
5H-Tetrazole-5-thione, 1-[2-(dimethylamino)ethyl]-1,2-dihydro-
1-[2-(Dimethylamino)ethyl]-1,2-dihydro-5H-tetrazole-5-thione
5-Mercapto-1-(2-dimethylaminoethyl)-1H-tetrazole
1-(2-Dimethylaminoethyl)-5-mercapto-1H-tetrazole
1-[2-(Dimethylamino)ethyl]-5-mercaptotetrazole
1-[2-(Dimethylamino)ethyl]-1H-tetrazole-5-thiol
1-[2-(N,N-Dimethylamino)ethyl]-5-mercapto-1H-tetrazole
1-[2-(Dimethylamino)ethyl]-2H-tetrazole-5-thione
1-[2-(Dimethylamino)ethyl]-1H-1,2,3,4-tetrazole-5-thiol
Identifiers:
SMILES:
CN(C)CCn1nnnc1S
InChI:
InChI=1S/C5H11N5S/c1-9(2)3-4-10-5(11)6-7-8-10/h3-4H2,1-2H3,(H,6,8,11)
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
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40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.25 g/mol | CAS Common Chemistry |
| 173.24500000000003 g/mol | RDKit | |
| 173.07351635199998 g/mol | RDKit | |
| Canonical SMILES | S=C1NN=NN1CCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H11N5S/c1-9(2)3-4-10-5(11)6-7-8-10/h3-4H2,1-2H3,(H,6,8,11) | CAS Common Chemistry |
| InChI Key | InChIKey=ODDAWJGQWOGBCX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[2-(Dimethylamino)ethyl]-1,2-dihydro-5H-tetrazole-5-thione | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.84 Ų | RDKit |
| LogP | -0.4766000000000003 | RDKit |
| Molar Refractivity | 43.623000000000026 | RDKit |
