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Substance Name: 2(1H)-Pyrimidinethione, 3,4-dihydro-4,4,6-trimethyl-1-(3-sulfophenyl)-
RN: 5423-40-5
InChIKey: CZPJICORFJDWLW-UHFFFAOYSA-N

Molecular Formula

  • C13-H16-N2-O3-S2

Molecular Weight

  • 312.412
 
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Names and Synonyms

Synonyms

  • 1-(3-Sulfophenyl)-2-thio-4,4,6-trimethyl dihydropyrimidine
  • 2(1H)-Pyrimidinethione, 3,4-dihydro-1-(3-sulfophenyl)-4,4,6-trimethyl-
  • NSC 5808
  • USAF K-1563

Systematic Names

  • 2(1H)-Pyrimidinethione, 3,4-dihydro-4,4,6-trimethyl-1-(3-sulfophenyl)-
  • Benzenesulfonic acid, 3-(2-mercapto-4,4,6-trimethyl-1(4H)-pyrimidinyl)- (9CI)

Registry Numbers

CAS Registry Number

  • 5423-40-5

System Generated Number

  • 0005423405

Structure Descriptors

InChI

1S/C13H16N2O3S2/c1-9-8-13(2,3)14-12(19)15(9)10-5-4-6-11(7-10)20(16,17)18/h4-8H,1-3H3,(H,14,19)(H,16,17,18)

InChIKey

CZPJICORFJDWLW-UHFFFAOYSA-N

Smiles

C1(N(C(C)=CC(N1)(C)C)c1cc(S(=O)(=O)O)ccc1)=S

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 50mg/kg (50mg/kg)   National Technical Information Service. Vol. AD277-689,