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PB238190022 structure
PB238190022 structure

PB238190022

Iupac Name:6-ethylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
CAS No.:1092352-75-4
Molecular Weight:213.303g/mol
1. Names and Identifiers
1.1 Name
PB238190022
1.2 Synonyms

2-chloro-5-(pyrrolidine-1-sulfonyl)-n-[2-(quinolin-8-yl)ethyl]benzamide AKOS016902154 MCULE-3428503616 MOLPORT-023-229-050 Z238112554 ZINC39548135

1.3 CAS No.
1092352-75-4
1.4 CID
53485234
1.5 Molecular Formula
C18H20N4O3 (isomer)
1.6 Inchi
InChI=1S/C8H15N5S/c1-4-14-8-12-6(9)11-7(13-8)10-5(2)3/h5H,4H2,1-3H3,(H3,9,10,11,12,13)
1.7 InChkey
VUFDAEQSCSSHGB-UHFFFAOYSA-N
1.8 Canonical Smiles
CCSC1=NC(=NC(=N1)NC(C)C)N
1.9 Isomers Smiles
CCSC1=NC(=NC(=N1)NC(C)C)N
2. Computational chemical data
  • Molecular Weight:213.303g/molg/mol
  • Molecular Formula:C18H20N4O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:2
  • Exact Mass:213.10481667
  • Monoisotopic Mass:213.10481667
  • Complexity:166
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:102
  • Heavy Atom Count:14
  • 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
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2-Amino-4-isopropylamino-6-ethylthio-1,3,5-triazine
  • Purity:99%Packing: 200kg/bag FOB
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  • Time: 2019/11/25
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