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Home> Hot Product Listed A   > AKOS021492942
436133-68-5 structure

AKOS021492942

Iupac Name:1-(3-chloro-4-methylphenyl)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]thiourea
CAS No.:436133-68-5
Molecular Weight:449.789
Molecular Formula:C17H18F3N3O (isomer)
Names and Identifiers
Synonyms

312521-30-5 hydroxylamine, o-(3-furanylmethyl)- SCHEMBL3059807

Inchi
InChI=1S/C15H11ClF3N5O4S/c1-7-2-3-9(6-10(7)16)20-14(29)22-21-13-11(23(25)26)4-8(15(17,18)19)5-12(13)24(27)28/h2-6,21H,1H3,(H2,20,22,29)
InChkey
KSJVAYBCXSURMQ-UHFFFAOYSA-N
Canonical Smiles
CC1=C(C=C(C=C1)NC(=S)NNC2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cl
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 436133-68-5 EC: AKOS021492942 ·ECHA C&L Inventory for CAS: CAS: 436133-68-5 EC: AKOS021492942
Computational chemical data
  • Molecular Weight:449.789g/mol
  • Molecular Formula:C17H18F3N3O
  • Compound Is Canonicalized:True
  • Exact Mass:449.017
  • Monoisotopic Mass:449.017
  • Complexity:609
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:160A^2
  • Heavy Atom Count:29
  • 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: AAADccBzuYBEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHQYcAAAADAqBGDAzwILyQACF AiRCQwCCBAAhBws8qAAAdoqIYCLB09GEIAhwkIJIyCcQgAAOCAAAQAYBACAQAACADAIAQAAAAAAA AA==
 
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