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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
Names and Synonyms:
N-[(6S)-2-Amino-4,5,6,7-Tetrahydro-6-Benzothiazolyl]Propanamide
Propanamide, N-[(6S)-2-amino-4,5,6,7-tetrahydro-6-benzothiazolyl]-
Propanamide, N-(2-amino-4,5,6,7-tetrahydro-6-benzothiazolyl)-, (S)-
N-[(6S)-2-Amino-4,5,6,7-tetrahydro-6-benzothiazolyl]propanamide
(S)-N-(2-Amino-4,5,6,7-tetrahydrobenzo[d]thiazol-6-yl)propionamide
Identifiers:
SMILES:
CCC(O)=N[C@H]1CCc2[nH]c(=N)sc2C1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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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 |
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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 | 225.32 g/mol | CAS Common Chemistry |
| 225.317 g/mol | RDKit | |
| 225.0935831 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 60.69220000000002 | RDKit |
