chempirical

N-[3-(2,5-Dihydro-5-thioxo-1H-tetrazol-1-yl)phenyl]acetamide

C9H9N5OSCAS 14070-48-5235.26 g/mol

Open in Covalent MOL file
OHNNNNNHS
Thiol

Properties

Molecular formula
C9H9N5OS
Molar mass
235.26 g/mol
Exact mass
235.0528 Da
Melting point
201–202 °C
logP
1.56Crippen estimate
Polar surface area
76.2 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
2

Identifiers

CAS number
14070-48-5
SMILES
CC(O)=Nc1cccc(-n2nnnc2S)c1
InChIKey
SCWKACOBHZIKDI-UHFFFAOYSA-N
InChI
InChI=1S/C9H9N5OS/c1-6(15)10-7-3-2-4-8(5-7)14-9(16)11-12-13-14/h2-5H,1H3,(H,10,15)(H,11,13,16)

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Names and synonyms

6 names
  • Acetamide, N-[3-(2,5-dihydro-5-thioxo-1H-tetrazol-1-yl)phenyl]-
  • Acetanilide, 3′-(5-mercapto-1H-tetrazol-1-yl)-
  • 1-(3-Acetamidophenyl)-5-mercaptotetrazole
  • 1-(m-Acetamidophenyl)-5-mercaptotetrazole
  • 1-(3-Acetamidophenyl)-2-tetrazoline-5-thione
  • FOG 0901

Work with N-[3-(2,5-Dihydro-5-thioxo-1H-tetrazol-1-yl)phenyl]acetamide

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

1-Phenyl-5-mercaptotetrazole86-93-150 % similar N-(3-Fluorophenyl)acetamide351-28-044 % similar N-(3-Methylphenyl)acetamide537-92-844 % similar N-(3-Chlorophenyl)acetamide588-07-844 % similar 3-Acetamidophenol621-42-144 % similar 4-(2,5-Dihydro-5-thioxo-1H-tetrazol-1-yl)benzoic acid23249-95-844 % similar Acetanilide103-84-444 % similar 3-Aminoacetanilide102-28-343 % similar

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

Elsewhere

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