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Molecule
Xylazine
CAS: 7361-61-7 · C12H16N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7361-61-7
- Molecular Formula
- C12H16N2S
- Molecular Mass
- 220.34 g/mol
Identifiers
CAS Registry Number
7361-61-7
SMILES
Cc1cccc(C)c1NC1=NCCCS1
InChI Key
BPICBUSOMSTKRF-UHFFFAOYSA-N
InChI
InChI=1S/C12H16N2S/c1-9-5-3-6-10(2)11(9)14-12-13-7-4-8-15-12/h3,5-6H,4,7-8H2,1-2H3,(H,13,14)
Names and Synonyms
- Xylazine Synonym
- 4H-1,3-Thiazin-2-amine, N-(2,6-dimethylphenyl)-5,6-dihydro- Synonym
- 4H-1,3-Thiazine, 5,6-dihydro-2-(2,6-xylidino)- Synonym
- N-(2,6-Dimethylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine Synonym
- BAY 1470 Synonym
- Xylazine Synonym
- 2-(2,6-Dimethylphenylamino)-5,6-dihydro-4H-1,3-thiazine Synonym
- Xylazin Synonym
- Wh 7286 Synonym
- Primazine Synonym
- Sedomin Synonym
- Anased Synonym
- Rometar Synonym
- Xylazil Synonym
- Xylaz Synonym
- Cervizine 300 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.34 g/mol | CAS Common Chemistry |
| 220.34099999999998 g/mol | RDKit | |
| 220.341 g/mol | RDKit | |
| 220.334 g/mol | chempirical lib | |
| Canonical SMILES | N1=C(SCCC1)NC=2C(=CC=CC2C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H16N2S/c1-9-5-3-6-10(2)11(9)14-12-13-7-4-8-15-12/h3,5-6H,4,7-8H2,1-2H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=BPICBUSOMSTKRF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140 °C | CAS Common Chemistry |
| Name | Xylazine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 24.39 Ų | RDKit |
| LogP | 3.2082400000000018 | RDKit |
| 3.2082 | RDKit | |
| 2.95 | chempirical lib | |
| Molar Refractivity | 68.91570000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 220.103419512 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 220.34 g/mol. Edit any field — others recompute live.
