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Molecule
Domin
CAS: 36085-73-1 · C10H17Cl2N3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 36085-73-1
- Molecular Formula
- C10H17Cl2N3S
- Molecular Mass
- 282.24 g/mol
Identifiers
CAS Registry Number
36085-73-1
SMILES
C=CCN1CCc2[nH]c(=N)sc2CC1.Cl.Cl
InChI Key
DPQAXNSOFFYKDS-UHFFFAOYSA-N
InChI
InChI=1S/C10H15N3S.2ClH/c1-2-5-13-6-3-8-9(4-7-13)14-10(11)12-8;;/h2H,1,3-7H2,(H2,11,12);2*1H
Names and Synonyms
- Domin Common Name
- 4H-Thiazolo[4,5-d]azepin-2-amine, 5,6,7,8-tetrahydro-6-(2-propen-1-yl)-, hydrochloride (1:2) Synonym
- 4H-Thiazolo[4,5-d]azepin-2-amine, 5,6,7,8-tetrahydro-6-(2-propenyl)-, dihydrochloride Synonym
- B-HT 920 Synonym
- Talipexole dihydrochloride Synonym
- Domin Synonym
- 6-Allyl-2-amino-5,6,7,8-tetrahydro-4H-thiazolo[4,5-d]azepine dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.24 g/mol | CAS Common Chemistry |
| 282.23999999999995 g/mol | RDKit | |
| 283.112 g/mol | chempirical lib | |
| Canonical SMILES | Cl.N1=C(SC2=C1CCN(CC=C)CC2)N | CAS Common Chemistry |
| InChI | InChI=1S/C10H15N3S.2ClH/c1-2-5-13-6-3-8-9(4-7-13)14-10(11)12-8;;/h2H,1,3-7H2,(H2,11,12);2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=DPQAXNSOFFYKDS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 245 °C (decomp) | CAS Common Chemistry |
| Name | Domin | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 42.88 Ų | RDKit |
| LogP | 1.9858700000000002 | RDKit |
| 1.9859 | RDKit | |
| Molar Refractivity | 73.06540000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 281.052023904 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 282.24 g/mol. Edit any field — others recompute live.
