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Molecule
N-[(6S)-2-Amino-4,5,6,7-Tetrahydro-6-Benzothiazolyl]Propanamide
CAS: 106006-84-2 · C10H15N3OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 106006-84-2
- Molecular Formula
- C10H15N3OS
- Molecular Mass
- 225.32 g/mol
Identifiers
CAS Registry Number
106006-84-2
SMILES
CCC(O)=N[C@H]1CCc2[nH]c(=N)sc2C1
InChI Key
VVPFOYOFGUBZRY-LURJTMIESA-N
InChI
InChI=1S/C10H15N3OS/c1-2-9(14)12-6-3-4-7-8(5-6)15-10(11)13-7/h6H,2-5H2,1H3,(H2,11,13)(H,12,14)/t6-/m0/s1
Names and Synonyms
- N-[(6S)-2-Amino-4,5,6,7-Tetrahydro-6-Benzothiazolyl]Propanamide Synonym
- Propanamide, N-[(6S)-2-amino-4,5,6,7-tetrahydro-6-benzothiazolyl]- Synonym
- Propanamide, N-(2-amino-4,5,6,7-tetrahydro-6-benzothiazolyl)-, (S)- Synonym
- N-[(6S)-2-Amino-4,5,6,7-tetrahydro-6-benzothiazolyl]propanamide Synonym
- (S)-N-(2-Amino-4,5,6,7-tetrahydrobenzo[d]thiazol-6-yl)propionamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.32 g/mol | CAS Common Chemistry |
| 225.317 g/mol | RDKit | |
| 226.195 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1CC=2SC(=NC2CC1)N)CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H15N3OS/c1-2-9(14)12-6-3-4-7-8(5-6)15-10(11)13-7/h6H,2-5H2,1H3,(H2,11,13)(H,12,14)/t6-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VVPFOYOFGUBZRY-LURJTMIESA-N | CAS Common Chemistry |
| Name | N-[(6S)-2-Amino-4,5,6,7-tetrahydro-6-benzothiazolyl]propanamide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.23 Ų | RDKit |
| LogP | 1.7794699999999999 | RDKit |
| 1.7795 | RDKit | |
| Molar Refractivity | 60.69220000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 225.0935831 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 225.32 g/mol. Edit any field — others recompute live.
