Back to Search
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 Mass:
110.21 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
Key Properties
Melting Point
99 °C
CAS Common Chemistry
Density
1.45 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 110.21 g/mol | CAS Common Chemistry |
| 110.20699999999998 g/mol | RDKit | |
| 109.99724019199999 g/mol | RDKit | |
| Density | 1.45 g/cm³ | CAS Common Chemistry |
| 1.451 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Canonical SMILES | S=C(S)N.N | CAS Common Chemistry |
| InChI | InChI=1S/CH3NS2.H3N/c2-1(3)4;/h(H3,2,3,4);1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DCYNAHFAQKMWDW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 99 °C | CAS Common Chemistry |
| Name | Ammonium dithiocarbamate | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 58.85 Ų | RDKit |
| LogP | 0.9427699999999997 | RDKit |
| Molar Refractivity | 30.720800000000008 | RDKit |
