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Molecule
Ammonium Thiocyanate
CAS: 1762-95-4 · CH4N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1762-95-4
- Molecular Formula
- CH4N2S
- Molecular Mass
- 76.12 g/mol
Identifiers
CAS Registry Number
1762-95-4
SMILES
N.N#CS
InChI Key
SOIFLUNRINLCBN-UHFFFAOYSA-N
InChI
InChI=1S/CHNS.H3N/c2-1-3;/h3H;1H3
Names and Synonyms
- Ammonium Thiocyanate Common Name
- Thiocyanic acid, ammonium salt (1:1) Synonym
- Thiocyanic acid, ammonium salt Synonym
- Ammonium isothiocyanate Synonym
- Ammonium sulfocyanate Synonym
- Ammonium thiocyanate Synonym
- Ammonium rhodanate Synonym
- Rhodanid Synonym
- Ammonium cyanide sulfide (NH4CNS) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 76.12 g/mol | CAS Common Chemistry |
| 76.12399999999998 g/mol | RDKit | |
| 76.124 g/mol | RDKit | |
| 76.117 g/mol | chempirical lib | |
| Density | 1.31 g/cm³ | CAS Common Chemistry |
| 1.3057 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ammonium_thiocyanate | CAS Common Chemistry |
| Boiling Point | 40 °C (approx) | CAS Common Chemistry |
| Canonical SMILES | N#CS.N | CAS Common Chemistry |
| InChI | InChI=1S/CHNS.H3N/c2-1-3;/h3H;1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SOIFLUNRINLCBN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 149.6 °C | CAS Common Chemistry |
| Name | Ammonium thiocyanate | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 58.79 Ų | RDKit |
| LogP | 0.5592799999999998 | RDKit |
| 0.5593 | RDKit | |
| Molar Refractivity | 19.621100000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 76.009519128 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.
External Resources
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Quick conversion
MW = 76.12 g/mol; density = 1.310 g/mL. Edit any field — others recompute live.
