chempirical

4-Amino-3-nitrophenyl thiocyanate

C7H5N3O2SCAS 54029-45-7195.20 g/mol

Open in Covalent MOL file
NSNH2N+OO−
NitrileNitroPrimary amineSulfide

Properties

Molecular formula
C7H5N3O2S
Molar mass
195.20 g/mol
Exact mass
195.0102 Da
Melting point
113 °C
logP
1.75Crippen estimate
Polar surface area
93.0 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
2

Identifiers

CAS number
54029-45-7
SMILES
N#CSc1ccc(N)c([N+](=O)[O-])c1
InChIKey
QUWHIBBGKKRYFW-UHFFFAOYSA-N
InChI
InChI=1S/C7H5N3O2S/c8-4-13-5-1-2-6(9)7(3-5)10(11)12/h1-3H,9H2

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

Names and synonyms

10 names
  • Thiocyanic acid, 4-amino-3-nitrophenyl ester
  • Aniline, 2-nitro-4-thiocyanato-
  • 1-Amino-2-nitro-4-thiocyanatobenzene
  • 2-Nitro-4-thiocyanatoaniline
  • 4-Thiocyano-2-nitroaniline
  • 2-Nitro-4-thiocyanoaniline
  • 2-Nitro-4-thiocyanatobenzenamine
  • 4-Thiocyanato-2-nitroaniline
  • [(4-Amino-3-nitrophenyl)sulfanyl]formonitrile
  • 2-Nitro-4-thiocyanato-phenylamine

Work with 4-Amino-3-nitrophenyl thiocyanate

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-Amino-3-nitrobenzonitrile6393-40-459 % similar Nitro-P-phenylenediamine5307-14-254 % similar 4-Fluoro-2-nitroaniline364-78-353 % similar 4-Iodo-2-nitrobenzenamine20691-72-951 % similar 4-Amino-3-nitrophenol610-81-151 % similar 4-Bromo-2-nitroaniline875-51-451 % similar 4-Methyl-2-nitroaniline89-62-351 % similar 4-Chloro-2-nitroaniline89-63-451 % similar

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

Same formula

3-Amino-5-nitro-2,1-benzisothiazole14346-19-1 2-Amino-6-nitrobenzothiazole6285-57-0 2-Mercapto-5-nitrobenzimidazole6325-91-3

Elsewhere

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