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Molecule
Ammonium Dithiocarbamate
CAS: 513-74-6 · CH6N2S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 513-74-6
- Molecular Formula
- CH6N2S2
- Molecular Mass
- 110.21 g/mol
Identifiers
CAS Registry Number
513-74-6
SMILES
N.N=C(S)S
InChI Key
DCYNAHFAQKMWDW-UHFFFAOYSA-N
InChI
InChI=1S/CH3NS2.H3N/c2-1(3)4;/h(H3,2,3,4);1H3
Names and Synonyms
- Ammonium Dithiocarbamate Synonym
- Carbamodithioic acid, monoammonium salt Synonym
- Carbamodithioic acid, ammonium salt (1:1) Synonym
- Carbamic acid, dithio-, monoammonium salt Synonym
- Ammonium dithiocarbamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 110.21 g/mol | CAS Common Chemistry |
| 110.20699999999998 g/mol | RDKit | |
| 110.207 g/mol | RDKit | |
| 110.193 g/mol | chempirical lib | |
| Density | 1.45 g/cm³ | CAS Common Chemistry |
| 1.451 g/cm3 @ 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 |
| 0.9428 | RDKit | |
| Molar Refractivity | 30.720800000000008 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 109.99724019199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 110.21 g/mol; density = 1.450 g/mL. Edit any field — others recompute live.
