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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
Names and Synonyms:
4,5,6,7-Tetrahydro-2-Benzothiazolamine
2-Benzothiazolamine, 4,5,6,7-tetrahydro-
Benzothiazole, 2-amino-4,5,6,7-tetrahydro-
4,5,6,7-Tetrahydro-2-benzothiazolamine
2-Amino-4,5-tetramethylenethiazole
2-Amino-4,5,6,7-tetrahydrobenzothiazole
4,5,6,7-Tetrahydrobenzothiazol-2-amine
4,5,6,7-Tetrahydro-1,3-benzothiazol-2-amine
NSC 45351
(4,5,6,7-Tetrahydrobenzothiazol-2-yl)amine
4,5,6,7-Tetrahydrobenzo[d]thiazol-2-amine
(4,5,6,7-Tetrahydro-1,3-benzothiazol-2-yl)amine
5,6,7,8-Tetrahydrobenzothiazole-2-amine
4,5,6,7-Tetrahydro-1,3-benzothiazole-2-amine
Identifiers:
SMILES:
N=c1[nH]c2c(s1)CCCC2
InChI:
InChI=1S/C7H10N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H2,(H2,8,9)
Key Properties
Boiling Point
100 °C @ Press: 1 x 10-3 Torr
CAS Common Chemistry
Melting Point
87-88 °C @ Solvent: Ligroine
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 | 154.24 g/mol | CAS Common Chemistry |
| 154.23799999999997 g/mol | RDKit | |
| 154.05646932 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 41.16640000000002 | RDKit |
