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Cyanothioacetamide
CAS: 7357-70-2 | C3H4N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7357-70-2
Molecular Formula:
C3H4N2S
Molecular Weight:
100.146 g/mol
Names and Synonyms:
Cyanothioacetamide
Ethanethioamide, 2-cyano-
Acetamide, 2-cyanothio-
2-Cyanoethanethioamide
Cyanothioacetamide
α-Cyanothioacetamide
(Thiocarbamoyl)acetonitrile
2-Cyanothioacetamide
NSC 53405
Identifiers:
SMILES:
N#CCC(=N)S
InChI:
InChI=1S/C3H4N2S/c4-2-1-3(5)6/h1H2,(H2,5,6)
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 100.15 g/mol | Legacy Database |
| cas-canonical-smile | N#CCC(=S)N | Legacy Database | |
| cas-inchi | InChI=1S/C3H4N2S/c4-2-1-3(5)6/h1H2,(H2,5,6) | Legacy Database | |
| cas-inchi-key | InChIKey=BHPYMZQTCPRLNR-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 121-123 °C @ Solvent: Ethanol | Legacy Database | |
| cas-name | Cyanothioacetamide | Legacy Database | |
| LogP | 0.80715 | RDKit | |
| Molecular | Molecular Weight | 100.146 g/mol | RDKit |
| Exact | Exact Molecular Weight | 100.009519128 g/mol | RDKit |
| Heavy | Heavy Atom Count | 6 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 47.64 Ų | RDKit |
| Molar | Molar Refractivity | 26.9427 | RDKit |
