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Substance Name: Benzenemethanamine, 2-((3,4-dimethoxyphenyl)thio)-N-methyl-, (Z)-2-butenedioate (1:1)
RN: 127905-91-3
InChIKey: VSGISOVULWDGBS-WLHGVMLRSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C16-H19-N-O2-S.C4-H4-O4

Molecular Weight

  • 405.4687
 
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Names and Synonyms

Synonym

  • 2-((3,4-Dimethoxyphenyl)thio)-N-methylbenzenemethanamine (Z)-2-butenedioate (1:1)

Systematic Name

  • Benzenemethanamine, 2-((3,4-dimethoxyphenyl)thio)-N-methyl-, (Z)-2-butenedioate (1:1)

Registry Numbers

CAS Registry Number

  • 127905-91-3

System Generated Number

  • 0127905913

Molecular Formulas

Molecular Formula

  • C16-H19-N-O2-S.C4-H4-O4

Molecular Formula Fragments

  • C16-H19-N-O2-S
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/C16H19NO2S.C4H4O4/c1-17-11-12-6-4-5-7-16(12)20-13-8-9-14(18-2)15(10-13)19-3;5-3(6)1-2-4(7)8/h4-10,17H,11H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

InChIKey

VSGISOVULWDGBS-WLHGVMLRSA-N

Smiles

CNCc1ccccc1Sc2ccc(c(c2)OC)OC.C(=C/C(=O)O)\C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 214mg/kg (214mg/kg)   Collection of Czechoslovak Chemical Communications. Vol. 54, Pg. 3294, 1989.