Back to Search
2-Amino-4,5,6,7-Tetrahydro-6-(1-Methylethyl)Thieno[2,3-C]Pyridine-3-Carbonitrile
CAS: 26830-40-0 | C11H15N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26830-40-0
Molecular Formula:
C11H15N3S
Molecular Mass:
221.33 g/mol
Names and Synonyms:
2-Amino-4,5,6,7-Tetrahydro-6-(1-Methylethyl)Thieno[2,3-C]Pyridine-3-Carbonitrile
Thieno[2,3-c]pyridine-3-carbonitrile, 2-amino-4,5,6,7-tetrahydro-6-(1-methylethyl)-
Thieno[2,3-c]pyridine-3-carbonitrile, 2-amino-4,5,6,7-tetrahydro-6-isopropyl-
2-Amino-4,5,6,7-tetrahydro-6-(1-methylethyl)thieno[2,3-c]pyridine-3-carbonitrile
2-Amino-6-isopropyl-4,5,6,7-tetrahydrothieno[2,3-C]pyridine-3-carbonitrile
2-Amino-6-isopropyl-4,5,6,7-tetrahydro-thieno[2,3-c]pyridine-3-carbonitrile
2-Amino-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
2-Amino-6-(propan-2-yl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carbonitrile
Identifiers:
SMILES:
CC(C)N1CCc2c(sc(N)c2C#N)C1
InChI:
InChI=1S/C11H15N3S/c1-7(2)14-4-3-8-9(5-12)11(13)15-10(8)6-14/h7H,3-4,6,13H2,1-2H3
Key Properties
Melting Point
168-169 °C @ Solvent: Ethanol
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 | 221.33 g/mol | CAS Common Chemistry |
| 221.32899999999998 g/mol | RDKit | |
| 221.09866848 g/mol | RDKit | |
| Canonical SMILES | N#CC1=C(SC2=C1CCN(C2)C(C)C)N | CAS Common Chemistry |
| InChI | InChI=1S/C11H15N3S/c1-7(2)14-4-3-8-9(5-12)11(13)15-10(8)6-14/h7H,3-4,6,13H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GRVDEWDYQKUPSB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 168-169 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2-Amino-4,5,6,7-tetrahydro-6-(1-methylethyl)thieno[2,3-c]pyridine-3-carbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 53.05 Ų | RDKit |
| LogP | 1.96848 | RDKit |
| Molar Refractivity | 62.696400000000025 | RDKit |
