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Molecule
S-(2-Aminoethyl)Isothiuronium Bromide Hydrobromide
CAS: 56-10-0 · C3H11Br2N3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56-10-0
- Molecular Formula
- C3H11Br2N3S
- Molecular Mass
- 281.02 g/mol
Identifiers
CAS Registry Number
56-10-0
SMILES
Br.Br.N=C(N)SCCN
InChI Key
XDVMCVGTDUKDHL-UHFFFAOYSA-N
InChI
InChI=1S/C3H9N3S.2BrH/c4-1-2-7-3(5)6;;/h1-2,4H2,(H3,5,6);2*1H
Names and Synonyms
- S-(2-Aminoethyl)Isothiuronium Bromide Hydrobromide Synonym
- Carbamimidothioic acid, 2-aminoethyl ester, hydrobromide (1:2) Synonym
- Pseudourea, 2-(2-aminoethyl)-2-thio-, dihydrobromide Synonym
- Carbamimidothioic acid, 2-aminoethyl ester, dihydrobromide Synonym
- S-(2-Aminoethyl)isothiuronium bromide hydrobromide Synonym
- S-(β-Aminoethyl)isothiuronium bromide hydrobromide Synonym
- 2-(2-Aminoethyl)-2-thiopseudourea hydrobromide Synonym
- Antiradon Synonym
- Surrectan Synonym
- 2-(β-Aminoethyl)isothiuronium bromide hydrobromide Synonym
- AET Synonym
- 2-(2-Aminoethyl)-2-thiopseudourea dihydrobromide Synonym
- NSC 22877 Synonym
- Ixecur Synonym
- 2-(2-Aminoethyl)isothiourea dihydrobromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 281.02 g/mol | CAS Common Chemistry |
| 281.01700000000005 g/mol | RDKit | |
| 281.017 g/mol | RDKit | |
| 281.01 g/mol | chempirical lib | |
| Density | 1.94 g/cm³ | CAS Common Chemistry |
| 1.94 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/S-(2-Aminoethyl)isothiuronium_bromide_hydrobromide | CAS Common Chemistry |
| Canonical SMILES | Br.N=C(SCCN)N | CAS Common Chemistry |
| InChI | InChI=1S/C3H9N3S.2BrH/c4-1-2-7-3(5)6;;/h1-2,4H2,(H3,5,6);2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=XDVMCVGTDUKDHL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181-182 °C | CAS Common Chemistry |
| Name | Antiradon | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 75.89 Ų | RDKit |
| LogP | 0.72757 | RDKit |
| 0.7276 | RDKit | |
| Molar Refractivity | 54.07050000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 278.904042552 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 = 281.02 g/mol; density = 1.940 g/mL. Edit any field — others recompute live.
