chempirical

Carnidazole

C8H12N4O3SCAS 42116-76-7244.27 g/mol

Open in Covalent MOL file
OHSNNN+OO−N
NitroThiol

Properties

Molecular formula
C8H12N4O3S
Molar mass
244.27 g/mol
Exact mass
244.0630 Da
Melting point
142.4 °C (decomposes)
logP
1.03Crippen estimate
Polar surface area
82.5 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
4

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
42116-76-7
SMILES
COC(S)=NCCn1c([N+](=O)[O-])cnc1C
InChIKey
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)

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Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • 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
  • Me 108
  • R 25831
  • Spartrix
  • NSC 293873

Work with Carnidazole

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Metronidazole443-48-155 % similar Tinidazole19387-91-852 % similar Secnidazole3366-95-850 % similar Metronidazole benzoate13182-89-349 % similar Ornidazole16773-42-544 % similar Dimetridazole551-92-843 % similar Ronidazole7681-76-733 % similar 2-Hydroxymethyl-1-methyl-5-nitroimidazole936-05-033 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook