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Molecule
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
Identifiers
CAS Registry Number
104617-49-4
SMILES
N=c1[nH]c2c(s1)CC(N)CC2
InChI Key
DRRYZHHKWSHHFT-UHFFFAOYSA-N
InChI
InChI=1S/C7H11N3S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h4H,1-3,8H2,(H2,9,10)
Names and Synonyms
- 4,5,6,7-Tetrahydro-2,6-Benzothiazolediamine Systematic Name
- 2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro- Synonym
- 4,5,6,7-Tetrahydro-2,6-benzothiazolediamine Synonym
- 2,6-Diamino-4,5,6,7-tetrahydro-1,3-benzothiazole Synonym
- 2,6-Diamino-4,5,6,7-tetrahydrobenzothiazole Synonym
- 4,5,6,7-Tetrahydrobenzothiazole-2,6-diamine Synonym
- (RS)-2,6-Diamino-4,5,6,7-tetrahydrobenzothiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.25 g/mol | CAS Common Chemistry |
| 169.25299999999996 g/mol | RDKit | |
| 169.253 g/mol | RDKit | |
| 169.246 g/mol | chempirical lib | |
| 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 |
| 0.3717 | RDKit | |
| Molar Refractivity | 44.524800000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 169.067368352 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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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.
External Resources
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MW = 169.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H11N3S.
