chempirical

4-[(4-Nitrophenyl)thio]benzenamine

C12H10N2O2SCAS 101-59-7246.28 g/mol

Open in Covalent MOL file
H2NSN+OO−
NitroPrimary amineSulfide

Properties

Molecular formula
C12H10N2O2S
Molar mass
246.28 g/mol
Exact mass
246.0463 Da
Melting point
143 °C
logP
3.33Crippen estimate
Polar surface area
69.2 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
3

Identifiers

CAS number
101-59-7
SMILES
Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
InChIKey
ZBPKGHOGUVVDLF-UHFFFAOYSA-N
InChI
InChI=1S/C12H10N2O2S/c13-9-1-5-11(6-2-9)17-12-7-3-10(4-8-12)14(15)16/h1-8H,13H2

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Names and synonyms

14 names · show all
  • Benzenamine, 4-[(4-nitrophenyl)thio]-
  • Aniline, p-[(p-nitrophenyl)thio]-
  • Aniline, p-(p-nitrophenylmercapto)-
  • p-[(p-Nitrophenyl)thio]aniline
  • 4-Amino-4′-nitrodiphenyl sulfide
  • p-Aminophenyl p-nitrophenyl sulfide
  • 4-Nitro-4′-aminophenyl sulfide
  • 4-Aminophenyl 4-nitrophenyl sulfide
  • 4′-Nitro-4-aminodiphenyl sulfide
  • 4-(4-Nitrophenylthio)aniline
  • NSC 23568
  • 4-(p-Nitrophenylthio)aniline
  • BI 2A7
  • 4-[(4-Nitrophenyl)sulfanyl]aniline

Work with 4-[(4-Nitrophenyl)thio]benzenamine

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-Nitroaniline100-01-678 % similar 4-Nitrophenyl phenyl sulfide952-97-668 % similar 4-(4-Nitrophenoxy)benzenamine6149-33-364 % similar 4-Amino-4′-nitroazobenzene730-40-564 % similar Bis(4-nitrophenyl) disulfide100-32-360 % similar 1,4-Dinitrobenzene100-25-456 % similar 4,4'-Thiodianiline139-65-156 % similar 4,4′-Dinitro-1,1′-biphenyl1528-74-150 % similar

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

Elsewhere

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