chempirical

Acetylthiourea

C3H6N2OSCAS 591-08-2118.15 g/mol

Open in Covalent MOL file
ONHNHSH
Thiol

Properties

Molecular formula
C3H6N2OS
Molar mass
118.15 g/mol
Exact mass
118.0201 Da
Melting point
165 °C
logP
0.83Crippen estimate
Polar surface area
56.4 Ų
H-bond donors / acceptors
3 / 1
Rotatable bonds
0

Identifiers

CAS number
591-08-2
SMILES
CC(O)=NC(=N)S
InChIKey
IPCRBOOJBPETMF-UHFFFAOYSA-N
InChI
InChI=1S/C3H6N2OS/c1-2(6)5-3(4)7/h1H3,(H3,4,5,6,7)

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Names and synonyms

11 names
  • Acetamide, N-(aminothioxomethyl)-
  • Urea, 1-acetyl-2-thio-
  • N-(Aminothioxomethyl)acetamide
  • N-Acetylthiourea
  • 1-Acetyl-2-thiourea
  • 1-Acetylthiourea
  • Acetothiourea
  • N-Acetylthiocarbamide
  • N-Acetyl-2-thiourea
  • Acetylthiocarbamide
  • NSC 7597

Work with Acetylthiourea

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

Acetylurea591-07-152 % similar N-(Aminoiminomethyl)acetamide5699-40-148 % similar N-Acetylthiosemicarbazide2302-88-743 % similar N-Acetylacetamide625-77-441 % similar Benzoylthiourea614-23-339 % similar N-[(Methylamino)carbonyl]acetamide623-59-639 % similar 1,2-Diacetylhydrazine3148-73-039 % similar N-Acetylglycinamide2620-63-537 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook