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Molecule
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
Identifiers
CAS Registry Number
1071-37-0
SMILES
Br.CCSC(=N)N
InChI Key
SWXXKWPYNMZFTE-UHFFFAOYSA-N
InChI
InChI=1S/C3H8N2S.BrH/c1-2-6-3(4)5;/h2H2,1H3,(H3,4,5);1H
Names and Synonyms
- Carbamimidothioic Acid, Ethyl Ester, Hydrobromide (1:1) Synonym
- Carbamimidothioic acid, ethyl ester, hydrobromide (1:1) Synonym
- Pseudourea, 2-ethyl-2-thio-, monohydrobromide Synonym
- Carbamimidothioic acid, ethyl ester, monohydrobromide Synonym
- Pseudourea, 2-ethyl-2-thio-, hydrobromide Synonym
- Ethiron Synonym
- S-Ethylthiuronium bromide Synonym
- WR 539 Synonym
- S-Ethylisothiouronium hydrobromide Synonym
- 2-Ethyl-2-thiopseudourea hydrobromide Synonym
- Ethiron bromide Synonym
- S-Ethylisothiuronium bromide Synonym
- 2-Ethylisothiourea hydrobromide Synonym
- Etiron Synonym
- S-Ethylisothiourea hydrobromide Synonym
- Isothuron hydrobromide Synonym
- Isothurone hydrobromide Synonym
- Ethyl imidothiocarbamate hydrobromide Synonym
- Ethylisothiourea hydrobromide Synonym
- (Ethylsulfanyl)(imino)methanaminium bromide Synonym
- (Ethylsulfanyl)methanimidamide hydrobromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.09 g/mol | CAS Common Chemistry |
| 185.083 g/mol | chempirical lib | |
| 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 |
| 49.87 Ų | RDKit | |
| LogP | 1.21087 | RDKit |
| 1.2109 | RDKit | |
| Molar Refractivity | 40.368100000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 183.966981388 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 185.09 g/mol. Edit any field — others recompute live.
