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Home> Hot Product Listed T   > T6557566
591-28-6 structure

T6557566

Iupac Name:4-sulfanylidene-1H-pyrimidin-2-one
CAS No.:591-28-6
Molecular Weight:128.15
Molecular Formula:C21H19CLN4O4 (isomer)
Names and Identifiers
Synonyms

1-[2-(furan-2-yl)-2-(piperidin-1-yl)ethyl]-3-(1,3,4-thiadiazol-2-yl)urea MCULE-5951016095 MOLPORT-009-547-396 Z409512122

Inchi
InChI=1S/C4H4N2OS/c7-4-5-2-1-3(8)6-4/h1-2H,(H2,5,6,7,8)
InChkey
OVONXEQGWXGFJD-UHFFFAOYSA-N
Canonical Smiles
C1=CNC(=O)NC1=S
Properties
Melting Point
295 °C (dec.)(lit.)
Refractive Index
1.7000 (estimate)
Safety and Handling
Risk Statements
20/21/22
Safety Statements
36
Computational chemical data
  • Molecular Weight:128.15g/mol
  • Molecular Formula:C21H19CLN4O4
  • Compound Is Canonicalized:True
  • XLogP3-AA:_0.5
  • Exact Mass:128.004
  • Monoisotopic Mass:128.004
  • Complexity:163
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:73.2A^2
  • Heavy Atom Count:8
  • 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
  • CACTVS Substructure Key Fingerprint: AAADcYBjIABAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgQQAAAACADBQAQBAALAAACM ACBGUACAAAAAAgkIAIAIAACAAAAAAAAAAAAIFgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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