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Molecule
Carbamimidothioic Acid, 1-Oxido-2-Pyridinyl Ester, Hydrochloride (1:1)
CAS: 2770-93-6 · C6H8ClN3OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2770-93-6
- Molecular Formula
- C6H8ClN3OS
- Molecular Mass
- 205.67 g/mol
Identifiers
CAS Registry Number
2770-93-6
SMILES
Cl.N=C(N)Sc1cccc[n+]1[O-]
InChI Key
QTHDIGATKRFRKS-UHFFFAOYSA-N
InChI
InChI=1S/C6H7N3OS.ClH/c7-6(8)11-5-3-1-2-4-9(5)10;/h1-4H,(H3,7,8);1H
Names and Synonyms
- Carbamimidothioic Acid, 1-Oxido-2-Pyridinyl Ester, Hydrochloride (1:1) Systematic Name
- Carbamimidothioic acid, 1-oxido-2-pyridinyl ester, hydrochloride (1:1) Synonym
- Pseudourea, 2-(2-pyridyl)-2-thio-, N-oxide, monohydrochloride Synonym
- Carbamimidothioic acid, 2-pyridinyl ester, N-oxide, monohydrochloride Synonym
- Carbamimidothioic acid, 1-oxido-2-pyridinyl ester, monohydrochloride Synonym
- S-(2-Pyridyl)isothiuronium N-oxide hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.67 g/mol | CAS Common Chemistry |
| 205.67000000000004 g/mol | RDKit | |
| 207.553 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=N=1C=CC=CC1SC(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/C6H7N3OS.ClH/c7-6(8)11-5-3-1-2-4-9(5)10;/h1-4H,(H3,7,8);1H | CAS Common Chemistry |
| InChI Key | InChIKey=QTHDIGATKRFRKS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Carbamimidothioic acid, 1-oxido-2-pyridinyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 76.81 Ų | RDKit |
| LogP | 0.7273700000000003 | RDKit |
| 0.7274 | RDKit | |
| Molar Refractivity | 50.42110000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 205.007660556 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
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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 = 205.67 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8ClN3OS.
