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Substance Name: Urea, 1-(m-fluorophenyl)-3-(1-methyl-2-pyrrolidinylidene)-, hydrate (8:3)
RN: 73953-84-1
InChIKey: QRINXWSCRYJQRL-JGEXUYNGSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C12-H14-F-N3-O.3/8H2-O

Molecular Weight

  • 1936.1292
 
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Names and Synonyms

Synonym

  • 1-(m-Fluorophenyl)-3-(1-methyl-2-pyrrolidinylidene)urea hydrate

Systematic Name

  • Urea, 1-(m-fluorophenyl)-3-(1-methyl-2-pyrrolidinylidene)-, hydrate (8:3)

Registry Numbers

CAS Registry Number

  • 73953-84-1

System Generated Number

  • 0073953841

Molecular Formulas

Molecular Formula

  • C12-H14-F-N3-O.3/8H2-O

Molecular Formula Fragments

  • C12-H14-F-N3-O
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/8C12H14FN3O.3H2O/c8*1-16-7-3-6-11(16)15-12(17)14-10-5-2-4-9(13)8-10;;;/h8*2,4-5,8H,3,6-7H2,1H3,(H,14,17);3*1H2/b8*15-11+;;;

InChIKey

QRINXWSCRYJQRL-JGEXUYNGSA-N

Smiles

CN1/C(=N/C(=O)Nc2cc(ccc2)F)/CCC1.CN1/C(=N/C(=O)Nc2cc(ccc2)F)/CCC1.CN1/C(=N/C(=O)Nc2cc(ccc2)F)/CCC1.CN1/C(=N/C(=O)Nc2cc(ccc2)F)/CCC1.CN1/C(=N/C(=O)Nc2cc(ccc2)F)/CCC1.CN1/C(=N/C(=O)Nc2cc(ccc2)F)/CCC1.CN1/C(=N/C(=O)Nc2cc(ccc2)F)/CCC1.CN1/C(=N/C(=O)Nc2cc(ccc2)F)/CCC1.O.O.O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 525mg/kg (525mg/kg)   Journal of Medicinal Chemistry. Vol. 21, Pg. 1044, 1978.