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Home> Hot Product Listed H   > Hydrazinecarbothioamide, 2-[(2,4-dihydroxyphenyl)methylene]-N-methyl- (9CI)
632299-41-3 structure

Hydrazinecarbothioamide, 2-[(2,4-dihydroxyphenyl)methylene]-N-methyl- (9CI)

Iupac Name:1-cyclopropyl-6-fluoro-4-oxo-7-[4-(phenylcarbamoyl)piperazin-1-yl]quinoline-3-carboxylic acid
CAS No.:632299-41-3
Molecular Weight:450.47
Molecular Formula:C9H11N3O2S (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C24H23FN4O4/c25-19-12-17-20(29(16-6-7-16)14-18(22(17)30)23(31)32)13-21(19)27-8-10-28(11-9-27)24(33)26-15-4-2-1-3-5-15/h1-5,12-14,16H,6-11H2,(H,26,33)(H,31,32)
InChkey
QDTVVIXSOXKJHC-UHFFFAOYSA-N
Canonical Smiles
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)C(=O)NC5=CC=CC=C5)F)C(=O)O
Properties
Density
1.32
Computational chemical data
  • Molecular Weight:450.47g/mol
  • Molecular Formula:C9H11N3O2S
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.5
  • Exact Mass:450.17
  • Monoisotopic Mass:450.17
  • Complexity:817
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:93.2A^2
  • Heavy Atom Count:33
  • 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: AAADceB7uQAAAAAAAAAAAAAAGAAAAAAAAAA8YIEAAAAAAACBQAAAHwAQCAAADCzBmAwxyIPAAgCI AqTWWACCAAAlAgAIiAEIZMiIZD7I1dGUYYhstgLI2eeY2aOeCAAAAAQCAAAQAAAACAQAAAAAAAAA AA==
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