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Dithiobiuret
CAS: 541-53-7 | C2H5N3S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
541-53-7
Molecular Formula:
C2H5N3S2
Molecular Weight:
135.217 g/mol
Names and Synonyms:
Dithiobiuret
Imidodicarbonimidothioic diamide
2,4-Dithiobiuret
Allophanimidic acid, dithio-
Biuret, 2,4-dithio-
Biuret, dithio-
Thioimidodicarbonic diamide ([(H2N)C(S)]2NH)
(Carbamothioylamino)methanethioamide
Dicarbonodithioimidic diamide
NSC 7761
Imidodicarbonodithioic diamide
Dithiobiuret
Identifiers:
SMILES:
N=C(S)NC(=N)S
InChI:
InChI=1S/C2H5N3S2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)
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 | 135.22 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Dithiobiuret None | Legacy Database |
| cas-canonical-smile | S=C(N)NC(=S)N None | Legacy Database |
| cas-inchi | InChI=1S/C2H5N3S2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=JIRRNZWTWJGJCT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 181 °C (decomp) None | Legacy Database |
| cas-name | Dithiobiuret None | Legacy Database |
| wikipedia-name | Dithiobiuret None | Legacy Database |
| LogP | 0.30514 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 135.217 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 134.99248916 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 5 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 | 59.730000000000004 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.5611 | RDKit |
