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Molecule
1-(2-Thiazolyl)Piperazine
CAS: 42270-37-1 · C7H11N3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 42270-37-1
- Molecular Formula
- C7H11N3S
- Molecular Mass
- 169.25 g/mol
Identifiers
CAS Registry Number
42270-37-1
SMILES
c1csc(N2CCNCC2)n1
InChI Key
WQFWIVTXNKRNJZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H11N3S/c1-4-10(5-2-8-1)7-9-3-6-11-7/h3,6,8H,1-2,4-5H2
Names and Synonyms
- 1-(2-Thiazolyl)Piperazine Systematic Name
- Piperazine, 1-(2-thiazolyl)- Synonym
- 1-(2-Thiazolyl)piperazine Synonym
- 4-(1,3-Thiazol-2-yl)piperazine Synonym
- 2-(Piperazin-1-yl)thiazole Synonym
- 2-Piperazin-1-yl-1,3-thiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.25 g/mol | CAS Common Chemistry |
| 169.253 g/mol | RDKit | |
| Canonical SMILES | N=1C=CSC1N2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C7H11N3S/c1-4-10(5-2-8-1)7-9-3-6-11-7/h3,6,8H,1-2,4-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WQFWIVTXNKRNJZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(2-Thiazolyl)piperazine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 28.16 Ų | RDKit |
| 27.4 Ų | chempirical lib | |
| LogP | 0.5526999999999997 | RDKit |
| 0.5527 | RDKit | |
| Molar Refractivity | 47.196700000000014 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| Exact Mass | 169.067368352 g/mol | RDKit |
| Boiling Point | 120-125 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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.
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MW = 169.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H11N3S.
