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Ammonium Thiocyanate
CAS: 1762-95-4 | CH4N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1762-95-4
Molecular Formula:
CH4N2S
Molecular Weight:
76.12399999999998 g/mol
Names and Synonyms:
Ammonium Thiocyanate
Common Name
Ammonium cyanide sulfide (NH4CNS)
Synonym
Rhodanid
Synonym
Ammonium rhodanate
Synonym
Ammonium thiocyanate
Synonym
Ammonium sulfocyanate
Synonym
Ammonium isothiocyanate
Synonym
Thiocyanic acid, ammonium salt
Synonym
Thiocyanic acid, ammonium salt (1:1)
Synonym
Identifiers:
SMILES:
N.N#CS
InChI:
InChI=1S/CHNS.H3N/c2-1-3;/h3H;1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 76.12399999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 76.009519128 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 4 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 58.79 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.5592799999999998 | RDKit |
| molecular_mass | 76.12 g/mol | Legacy Database |
| density | 1.31 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Ammonium_thiocyanate None | Legacy Database |
| cas-boiling-point | 40 °C (approx) None | Legacy Database |
| cas-canonical-smile | N#CS.N None | Legacy Database |
| cas-density | 1.3057 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/CHNS.H3N/c2-1-3;/h3H;1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=SOIFLUNRINLCBN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 149.6 °C None | Legacy Database |
| cas-name | Ammonium thiocyanate None | Legacy Database |
| wikipedia-name | Ammonium thiocyanate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 19.621100000000006 | RDKit |