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N-(4,5-Dihydro-2-Thiazolyl)Cyanamide
CAS: 26364-65-8 | C4H5N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26364-65-8
Molecular Formula:
C4H5N3S
Molecular Weight:
127.172 g/mol
Names and Synonyms:
N-(4,5-Dihydro-2-Thiazolyl)Cyanamide
Cyanamide, N-(4,5-dihydro-2-thiazolyl)-
Δ2,N-Thiazolidinecarbamonitrile
Cyanamide, (4,5-dihydro-2-thiazolyl)-
N-(4,5-Dihydro-2-thiazolyl)cyanamide
2-Thiazolidinylidenecyanamide
2-(Cyanoimino)thiazolidine
2-Cyanoimino-1,3-thiazolidine
N-Cyanoiminothiazolidine
[(4,5-Dihydro-1,3-thiazol-2-yl)amino]formonitrile
Identifiers:
SMILES:
N#CNC1=NCCS1
InChI:
InChI=1S/C4H5N3S/c5-3-7-4-6-1-2-8-4/h1-2H2,(H,6,7)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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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 |
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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 | 127.17 g/mol | Legacy Database |
| cas-canonical-smile | N#CNC1=NCCS1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H5N3S/c5-3-7-4-6-1-2-8-4/h1-2H2,(H,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=WTUAWWLVVCGTRG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 156-157 °C @ Solvent: Ethanol, Water None | Legacy Database |
| cas-name | N-(4,5-Dihydro-2-thiazolyl)cyanamide None | Legacy Database |
| LogP | 0.15987999999999997 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 127.172 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 127.02041815999999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 48.18 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.508700000000005 | RDKit |
