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Molecule
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
Identifiers
CAS Registry Number
61607-68-9
SMILES
CN(C)CCn1nnnc1S
InChI Key
ODDAWJGQWOGBCX-UHFFFAOYSA-N
InChI
InChI=1S/C5H11N5S/c1-9(2)3-4-10-5(11)6-7-8-10/h3-4H2,1-2H3,(H,6,8,11)
Names and Synonyms
- 1-[2-(Dimethylamino)Ethyl]-1,2-Dihydro-5H-Tetrazole-5-Thione Synonym
- 1-(2-N,N-Dimethylaminoethyl)-5-mercaptotetrazole Synonym
- 5H-Tetrazole-5-thione, 1-[2-(dimethylamino)ethyl]-1,2-dihydro- Synonym
- 1-[2-(Dimethylamino)ethyl]-1,2-dihydro-5H-tetrazole-5-thione Synonym
- 5-Mercapto-1-(2-dimethylaminoethyl)-1H-tetrazole Synonym
- 1-(2-Dimethylaminoethyl)-5-mercapto-1H-tetrazole Synonym
- 1-[2-(Dimethylamino)ethyl]-5-mercaptotetrazole Synonym
- 1-[2-(Dimethylamino)ethyl]-1H-tetrazole-5-thiol Synonym
- 1-[2-(N,N-Dimethylamino)ethyl]-5-mercapto-1H-tetrazole Synonym
- 1-[2-(Dimethylamino)ethyl]-2H-tetrazole-5-thione Synonym
- 1-[2-(Dimethylamino)ethyl]-1H-1,2,3,4-tetrazole-5-thiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.25 g/mol | CAS Common Chemistry |
| 173.24500000000003 g/mol | RDKit | |
| 173.245 g/mol | RDKit | |
| 174.246 g/mol | chempirical lib | |
| 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 |
| 5 | 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 |
| -0.4766 | RDKit | |
| Molar Refractivity | 43.623000000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 173.07351635199998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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 = 173.25 g/mol. Edit any field — others recompute live.
