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Substance Name: Ethanethiol, 2-(3-allyl)guanidino-, hydrogen sulfate (ester), hemihydrate
RN: 63765-75-3
InChIKey: XYFWGCRQTFYGMP-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C6-H13-N3-O3-S2.1/2H2-O

Molecular Weight

  • 496.652
 
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Names and Synonyms

Synonym

  • 2-(3-Allyl)guanidinoethanethiol hydrogen sulfate (ester), hemihydrate

Systematic Name

  • Ethanethiol, 2-(3-allyl)guanidino-, hydrogen sulfate (ester), hemihydrate

Registry Numbers

CAS Registry Number

  • 63765-75-3

System Generated Number

  • 0063765753

Molecular Formulas

Molecular Formula

  • C6-H13-N3-O3-S2.1/2H2-O

Molecular Formula Fragments

  • C6-H13-N3-O3-S2
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/2C6H13N3O3S2.H2O/c2*1-2-3-8-6(7)9-4-5-13-14(10,11)12;/h2*2H,1,3-5H2,(H3,7,8,9)(H,10,11,12);1H2

InChIKey

XYFWGCRQTFYGMP-UHFFFAOYSA-N

Smiles

S(=O)(=O)(SCCNC(=N)NCC=C)O.O.S(=O)(=O)(SCCNC(=N)NCC=C)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 135mg/kg (135mg/kg)   Journal of Medicinal Chemistry. Vol. 12, Pg. 723, 1969.