chempirical

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

C9H7N3O2SCAS 6857-35-8221.23 g/mol

Open in Covalent MOL file
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

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

4,4′-Dinitro-1,1′-biphenyl1528-74-150 % similar 2-Mercapto-5-nitrobenzimidazole6325-91-347 % similar 4-Nitrobenzenethiol1849-36-146 % similar 1,4-Dinitrobenzene100-25-445 % similar 4-Nitro-1,1′-biphenyl92-93-345 % similar 2,2′-Dithiobis[5-nitropyridine]2127-10-844 % similar 4-Iodo-4′-nitro-1,1′-biphenyl29170-08-943 % similar 4′-Nitro[1,1′-biphenyl]-4-ol3916-44-743 % 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

Elsewhere

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