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Molecule
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
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Basic Information
- CAS Registry Number
- 26830-40-0
- Molecular Formula
- C11H15N3S
- Molecular Mass
- 221.33 g/mol
Identifiers
CAS Registry Number
26830-40-0
SMILES
CC(C)N1CCc2c(sc(N)c2C#N)C1
InChI Key
GRVDEWDYQKUPSB-UHFFFAOYSA-N
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
Names and Synonyms
- 2-Amino-4,5,6,7-Tetrahydro-6-(1-Methylethyl)Thieno[2,3-C]Pyridine-3-Carbonitrile Systematic Name
- Thieno[2,3-c]pyridine-3-carbonitrile, 2-amino-4,5,6,7-tetrahydro-6-(1-methylethyl)- Synonym
- Thieno[2,3-c]pyridine-3-carbonitrile, 2-amino-4,5,6,7-tetrahydro-6-isopropyl- Synonym
- 2-Amino-4,5,6,7-tetrahydro-6-(1-methylethyl)thieno[2,3-c]pyridine-3-carbonitrile Synonym
- 2-Amino-6-isopropyl-4,5,6,7-tetrahydrothieno[2,3-C]pyridine-3-carbonitrile Synonym
- 2-Amino-6-isopropyl-4,5,6,7-tetrahydro-thieno[2,3-c]pyridine-3-carbonitrile Synonym
- 2-Amino-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile Synonym
- 2-Amino-6-(propan-2-yl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.33 g/mol | CAS Common Chemistry |
| 221.32899999999998 g/mol | RDKit | |
| 221.329 g/mol | RDKit | |
| 223.215 g/mol | chempirical lib | |
| 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 |
| 1.9685 | RDKit | |
| 1.8 | chempirical lib | |
| Molar Refractivity | 62.696400000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5455 | RDKit |
| Exact Mass | 221.09866848 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 221.33 g/mol. Edit any field — others recompute live.
