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5-Amino-3-Methyl-4-Isothiazolecarbonitrile
CAS: 41808-35-9 | C5H5N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41808-35-9
Molecular Formula:
C5H5N3S
Molecular Mass:
139.18 g/mol
Names and Synonyms:
5-Amino-3-Methyl-4-Isothiazolecarbonitrile
4-Isothiazolecarbonitrile, 5-amino-3-methyl-
5-Amino-3-methyl-4-isothiazolecarbonitrile
5-Amino-4-cyano-3-methylisothiazole
5-Amino-3-methylisothiazole-4-carbonitrile
Identifiers:
SMILES:
Cc1nsc(N)c1C#N
InChI:
InChI=1S/C5H5N3S/c1-3-4(2-6)5(7)9-8-3/h7H2,1H3
Key Properties
Melting Point
202 °C @ Solvent: Ethyl acetate, Ligroine
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.18 g/mol | CAS Common Chemistry |
| 139.183 g/mol | RDKit | |
| 139.02041816 g/mol | RDKit | |
| Canonical SMILES | N#CC1=C(SN=C1C)N | CAS Common Chemistry |
| InChI | InChI=1S/C5H5N3S/c1-3-4(2-6)5(7)9-8-3/h7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PJQFZPWSFDVYIF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 202 °C @ Solvent: Ethyl acetate, Ligroine | CAS Common Chemistry |
| Name | 5-Amino-3-methyl-4-isothiazolecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 62.699999999999996 Ų | RDKit |
| LogP | 0.9054 | RDKit |
| Molar Refractivity | 35.97839999999999 | RDKit |
