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Ammonium Dithiocarbamate
CAS: 513-74-6 | CH6N2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
513-74-6
Molecular Formula:
CH6N2S2
Molecular Weight:
110.20699999999998 g/mol
Names and Synonyms:
Ammonium Dithiocarbamate
Carbamodithioic acid, monoammonium salt
Carbamodithioic acid, ammonium salt (1:1)
Carbamic acid, dithio-, monoammonium salt
Ammonium dithiocarbamate
Identifiers:
SMILES:
N.N=C(S)S
InChI:
InChI=1S/CH3NS2.H3N/c2-1(3)4;/h(H3,2,3,4);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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 110.21 g/mol | Legacy Database |
| density | 1.45 g/cm³ | Legacy Database |
| cas-canonical-smile | S=C(S)N.N None | Legacy Database |
| cas-density | 1.451 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/CH3NS2.H3N/c2-1(3)4;/h(H3,2,3,4);1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=DCYNAHFAQKMWDW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 99 °C None | Legacy Database |
| cas-name | Ammonium dithiocarbamate None | Legacy Database |
| LogP | 0.9427699999999997 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 110.20699999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 109.99724019199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 4 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 | 58.85 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.720800000000008 | RDKit |
