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Home> Encyclopedia > Hot Product Listed 6   > 6-amino-1,2,3,4-tetrahydro-1,3-dimethyl-2,4-dioxo-5-pyrimidinecarbothioic acid s-octyl ester
1187732-64-4 structure

6-amino-1,2,3,4-tetrahydro-1,3-dimethyl-2,4-dioxo-5-pyrimidinecarbothioic acid s-octyl ester

Iupac Name:S-octyl 4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbothioate
CAS No.:1187732-64-4
Molecular Weight:327.443g/mol
Molecular Formula:C15H25N3O3S (isomer)
Names and Identifiers
Synonyms

DB-082335 DTXSID20704437 FT-0756880 s-octyl 6-amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbothioate ZINC28538928

Inchi
InChI=1S/C15H25N3O3S/c1-4-5-6-7-8-9-10-22-14(20)11-12(16)17(2)15(21)18(3)13(11)19/h4-10,16H2,1-3H3
InChkey
WVGVIRHRJNKQSM-UHFFFAOYSA-N
Canonical Smiles
CCCCCCCCSC(=O)C1=C(N(C(=O)N(C1=O)C)C)N
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:327.443g/molg/mol
  • Molecular Formula:C15H25N3O3S
  • Compound Is Canonicalized:True
  • Exact Mass:327.162
  • Monoisotopic Mass:327.162
  • Complexity:477
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:109A^2
  • Heavy Atom Count:22
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceBzMABAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgQQAAAADACFwASDAANAAAiI AgFQUACAAAAAABAAAAEIAECAAAooAAAEAAAIByIgAEEAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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