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Molecule
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 Mass
- 135.22 g/mol
Identifiers
CAS Registry Number
541-53-7
SMILES
N=C(S)NC(=N)S
InChI Key
JIRRNZWTWJGJCT-UHFFFAOYSA-N
InChI
InChI=1S/C2H5N3S2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)
Names and Synonyms
- Dithiobiuret Common Name
- Thioimidodicarbonic diamide ([(H2N)C(S)]2NH) Synonym
- Biuret, dithio- Synonym
- Biuret, 2,4-dithio- Synonym
- Allophanimidic acid, dithio- Synonym
- 2,4-Dithiobiuret Synonym
- Imidodicarbonimidothioic diamide Synonym
- Dithiobiuret Synonym
- Imidodicarbonodithioic diamide Synonym
- NSC 7761 Synonym
- Dicarbonodithioimidic diamide Synonym
- (Carbamothioylamino)methanethioamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.22 g/mol | CAS Common Chemistry |
| 135.217 g/mol | RDKit | |
| 135.203 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dithiobiuret | CAS Common Chemistry |
| Canonical SMILES | S=C(N)NC(=S)N | CAS Common Chemistry |
| InChI | InChI=1S/C2H5N3S2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=JIRRNZWTWJGJCT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181 °C (decomp) | CAS Common Chemistry |
| Name | Dithiobiuret | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 59.730000000000004 Ų | RDKit |
| 59.73 Ų | RDKit | |
| LogP | 0.30514 | RDKit |
| 0.3051 | RDKit | |
| Molar Refractivity | 36.5611 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 134.99248916 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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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MW = 135.22 g/mol. Edit any field — others recompute live.
