Back to Search
Molecule
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
Identifiers
CAS Registry Number
42116-76-7
SMILES
COC(S)=NCCn1c([N+](=O)[O-])cnc1C
InChI Key
OVEVHVURWWTPFC-UHFFFAOYSA-N
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)
Names and Synonyms
- Carnidazole Common Name
- Carbamothioic acid, N-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]-, O-methyl ester Synonym
- Carbamothioic acid, [2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]-, O-methyl ester Synonym
- Carnidazole Synonym
- Me 108 Synonym
- R 25831 Synonym
- Spartrix Synonym
- NSC 293873 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.28 g/mol | CAS Common Chemistry |
| 244.27599999999998 g/mol | RDKit | |
| 244.276 g/mol | RDKit | |
| 245.277 g/mol | chempirical lib | |
| 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 |
| 5 | 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 |
| 1.0319 | RDKit | |
| Molar Refractivity | 61.91540000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 244.063011244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 244.28 g/mol. Edit any field — others recompute live.
