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Carnidazole
CAS: 42116-76-7 | C8H12N4O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
42116-76-7
Molecular Formula:
C8H12N4O3S
Molecular Mass:
244.28 g/mol
Names and Synonyms:
Carnidazole
Carbamothioic acid, N-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]-, O-methyl ester
Carbamothioic acid, [2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]-, O-methyl ester
Carnidazole
Me 108
R 25831
Spartrix
NSC 293873
Identifiers:
SMILES:
COC(S)=NCCn1c([N+](=O)[O-])cnc1C
InChI:
InChI=1S/C8H12N4O3S/c1-6-10-5-7(12(13)14)11(6)4-3-9-8(16)15-2/h5H,3-4H2,1-2H3,(H,9,16)
Key Properties
Melting Point
142.4 °C (decomp)
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.28 g/mol | CAS Common Chemistry |
| 244.27599999999998 g/mol | RDKit | |
| 244.063011244 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CN=C(N1CCNC(=S)OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N4O3S/c1-6-10-5-7(12(13)14)11(6)4-3-9-8(16)15-2/h5H,3-4H2,1-2H3,(H,9,16) | CAS Common Chemistry |
| InChI Key | InChIKey=OVEVHVURWWTPFC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 142.4 °C (decomp) | CAS Common Chemistry |
| Name | Carnidazole | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 82.55 Ų | RDKit |
| LogP | 1.03192 | RDKit |
| Molar Refractivity | 61.91540000000003 | RDKit |
