1,3-Dihydro-4-(4-nitrophenyl)-2H-imidazole-2-thione

C9H7N3O2SCAS 6857-35-8221.23 g/mol

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ON+O−NSHHN
NitroThiol

Properties

Molecular formula
C9H7N3O2S
Molar mass
221.23 g/mol
Exact mass
221.0259 Da
logP
2.27Crippen estimate
Polar surface area
71.8 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
2

Hazards

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

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Identifiers

CAS number
6857-35-8
SMILES
O=[N+]([O-])c1ccc(-c2cnc(S)[nH]2)cc1
InChIKey
VTJUTVFOBSHNSS-UHFFFAOYSA-N
InChI
InChI=1S/C9H7N3O2S/c13-12(14)7-3-1-6(2-4-7)8-5-10-9(15)11-8/h1-5H,(H2,10,11,15)

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Names and synonyms

3 names
  • 2H-Imidazole-2-thione, 1,3-dihydro-4-(4-nitrophenyl)-
  • Imidazole-2-thiol, 4-(p-nitrophenyl)-
  • Imidazole-2-thiol, 4(or 5)-(p-nitrophenyl)-

Work with 1,3-Dihydro-4-(4-nitrophenyl)-2H-imidazole-2-thione

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

3-(4-Nitrophenyl)-1H-pyrazole20583-31-751 % similar 4,4'-Dinitro-1,1'-biphenyl1528-74-150 % similar 2-Mercapto-5-nitrobenzimidazole6325-91-347 % similar 5-(4-Nitrophenyl)-2H-pyrazol-3-ylamine78583-83-247 % similar 4-Nitrobenzenethiol1849-36-146 % similar 1,4-Dinitrobenzene100-25-445 % similar 4-Nitro-1,1'-biphenyl92-93-345 % similar 2-(4-Nitrophenyl)pyridine4282-47-744 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Amino-4-(p-nitrophenyl)thiazole2104-09-8 4-(2′-Thiazolylazo)resorcinol2246-46-0 4-(3-Nitro-phenyl)-thiazol-2-ylamine57493-24-0

Elsewhere

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