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Carbamimidothioic Acid, Ethyl Ester, Hydrobromide (1:1)
CAS: 1071-37-0 | C3H9BrN2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1071-37-0
Molecular Formula:
C3H9BrN2S
Molecular Mass:
185.09 g/mol
Names and Synonyms:
Carbamimidothioic Acid, Ethyl Ester, Hydrobromide (1:1)
Carbamimidothioic acid, ethyl ester, hydrobromide (1:1)
Pseudourea, 2-ethyl-2-thio-, monohydrobromide
Carbamimidothioic acid, ethyl ester, monohydrobromide
Pseudourea, 2-ethyl-2-thio-, hydrobromide
Ethiron
S-Ethylthiuronium bromide
WR 539
S-Ethylisothiouronium hydrobromide
2-Ethyl-2-thiopseudourea hydrobromide
Ethiron bromide
S-Ethylisothiuronium bromide
2-Ethylisothiourea hydrobromide
Etiron
S-Ethylisothiourea hydrobromide
Isothuron hydrobromide
Isothurone hydrobromide
Ethyl imidothiocarbamate hydrobromide
Ethylisothiourea hydrobromide
(Ethylsulfanyl)(imino)methanaminium bromide
(Ethylsulfanyl)methanimidamide hydrobromide
Identifiers:
SMILES:
Br.CCSC(=N)N
InChI:
InChI=1S/C3H8N2S.BrH/c1-2-6-3(4)5;/h2H2,1H3,(H3,4,5);1H
Key Properties
Melting Point
85-87 °C
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 | 185.09 g/mol | CAS Common Chemistry |
| 183.966981388 g/mol | RDKit | |
| Canonical SMILES | Br.N=C(SCC)N | CAS Common Chemistry |
| InChI | InChI=1S/C3H8N2S.BrH/c1-2-6-3(4)5;/h2H2,1H3,(H3,4,5);1H | CAS Common Chemistry |
| InChI Key | InChIKey=SWXXKWPYNMZFTE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 85-87 °C | CAS Common Chemistry |
| Name | Carbamimidothioic acid, ethyl ester, hydrobromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.870000000000005 Ų | RDKit |
| LogP | 1.21087 | RDKit |
| Molar Refractivity | 40.368100000000005 | RDKit |
