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Molecule
4,5,6,7-Tetrahydro-2-Benzothiazolamine
CAS: 2933-29-1 · C7H10N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2933-29-1
- Molecular Formula
- C7H10N2S
- Molecular Mass
- 154.24 g/mol
Identifiers
CAS Registry Number
2933-29-1
SMILES
N=c1[nH]c2c(s1)CCCC2
InChI Key
SMWAOXCEPHEGFV-UHFFFAOYSA-N
InChI
InChI=1S/C7H10N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H2,(H2,8,9)
Names and Synonyms
- 4,5,6,7-Tetrahydro-2-Benzothiazolamine Synonym
- 2-Benzothiazolamine, 4,5,6,7-tetrahydro- Synonym
- Benzothiazole, 2-amino-4,5,6,7-tetrahydro- Synonym
- 4,5,6,7-Tetrahydro-2-benzothiazolamine Synonym
- 2-Amino-4,5-tetramethylenethiazole Synonym
- 2-Amino-4,5,6,7-tetrahydrobenzothiazole Synonym
- 4,5,6,7-Tetrahydrobenzothiazol-2-amine Synonym
- 4,5,6,7-Tetrahydro-1,3-benzothiazol-2-amine Synonym
- NSC 45351 Synonym
- (4,5,6,7-Tetrahydrobenzothiazol-2-yl)amine Synonym
- 4,5,6,7-Tetrahydrobenzo[d]thiazol-2-amine Synonym
- (4,5,6,7-Tetrahydro-1,3-benzothiazol-2-yl)amine Synonym
- 5,6,7,8-Tetrahydrobenzothiazole-2-amine Synonym
- 4,5,6,7-Tetrahydro-1,3-benzothiazole-2-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.24 g/mol | CAS Common Chemistry |
| 154.23799999999997 g/mol | RDKit | |
| 154.238 g/mol | RDKit | |
| 154.231 g/mol | chempirical lib | |
| Boiling Point | 100 °C @ Press: 1 x 10-3 Torr | CAS Common Chemistry |
| Canonical SMILES | N1=C(SC2=C1CCCC2)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H2,(H2,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=SMWAOXCEPHEGFV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87-88 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 4,5,6,7-Tetrahydro-2-benzothiazolamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.64 Ų | RDKit |
| LogP | 1.4344700000000001 | RDKit |
| 1.4345 | RDKit | |
| Molar Refractivity | 41.16640000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 154.05646932 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 154.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10N2S.
