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Molecule
Cyanothioacetamide
CAS: 7357-70-2 · C3H4N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7357-70-2
- Molecular Formula
- C3H4N2S
- Molecular Mass
- 100.15 g/mol
Identifiers
CAS Registry Number
7357-70-2
SMILES
N#CCC(=N)S
InChI Key
BHPYMZQTCPRLNR-UHFFFAOYSA-N
InChI
InChI=1S/C3H4N2S/c4-2-1-3(5)6/h1H2,(H2,5,6)
Names and Synonyms
- Cyanothioacetamide Synonym
- Ethanethioamide, 2-cyano- Synonym
- Acetamide, 2-cyanothio- Synonym
- 2-Cyanoethanethioamide Synonym
- Cyanothioacetamide Synonym
- α-Cyanothioacetamide Synonym
- (Thiocarbamoyl)acetonitrile Synonym
- 2-Cyanothioacetamide Synonym
- NSC 53405 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.15 g/mol | CAS Common Chemistry |
| 100.146 g/mol | RDKit | |
| 100.139 g/mol | chempirical lib | |
| Canonical SMILES | N#CCC(=S)N | CAS Common Chemistry |
| InChI | InChI=1S/C3H4N2S/c4-2-1-3(5)6/h1H2,(H2,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=BHPYMZQTCPRLNR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 121-123 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Cyanothioacetamide | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 47.64 Ų | RDKit |
| 49.3 Ų | chempirical lib | |
| LogP | 0.80715 | RDKit |
| 0.8072 | RDKit | |
| Molar Refractivity | 26.9427 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 100.009519128 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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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MW = 100.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H4N2S.
