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4,5,6,7-Tetrahydro-2,6-Benzothiazolediamine
CAS: 104617-49-4 | C7H11N3S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
104617-49-4
Molecular Formula:
C7H11N3S
Molecular Mass:
169.25 g/mol
Names and Synonyms:
4,5,6,7-Tetrahydro-2,6-Benzothiazolediamine
2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-
4,5,6,7-Tetrahydro-2,6-benzothiazolediamine
2,6-Diamino-4,5,6,7-tetrahydro-1,3-benzothiazole
2,6-Diamino-4,5,6,7-tetrahydrobenzothiazole
4,5,6,7-Tetrahydrobenzothiazole-2,6-diamine
(RS)-2,6-Diamino-4,5,6,7-tetrahydrobenzothiazole
Identifiers:
SMILES:
N=c1[nH]c2c(s1)CC(N)CC2
InChI:
InChI=1S/C7H11N3S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h4H,1-3,8H2,(H2,9,10)
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 | 169.25 g/mol | CAS Common Chemistry |
| 169.25299999999996 g/mol | RDKit | |
| 169.067368352 g/mol | RDKit | |
| Canonical SMILES | N1=C(SC2=C1CCC(N)C2)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H11N3S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h4H,1-3,8H2,(H2,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=DRRYZHHKWSHHFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,5,6,7-Tetrahydro-2,6-benzothiazolediamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.66 Ų | RDKit |
| LogP | 0.37166999999999983 | RDKit |
| Molar Refractivity | 44.524800000000006 | RDKit |
