Products
  • Products
  • Buy offers
  • Encyclopedia
  • Msds lib
  • Synthesis
  • Reach Info
  • Suppliers
Home> Hot Product Listed S   > SCHEMBL2027361
454453-49-7 structure

SCHEMBL2027361

Iupac Name:1-[2,6-dinitro-4-(trifluoromethyl)anilino]-3-(4-fluorophenyl)thiourea
CAS No.:454453-49-7
Molecular Weight:419.311
Molecular Formula:C10H9CLN2 (isomer)
Names and Identifiers
Synonyms

pyrido[2,3-d]pyrimidine-2,4(1h,3h)-dione, 1-[(4-methoxyphenyl)methoxy]-

Inchi
InChI=1S/C14H9F4N5O4S/c15-8-1-3-9(4-2-8)19-13(28)21-20-12-10(22(24)25)5-7(14(16,17)18)6-11(12)23(26)27/h1-6,20H,(H2,19,21,28)
InChkey
NNPBSITXCGPXJC-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=CC=C1NC(=S)NNC2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])F
Computational chemical data
  • Molecular Weight:419.311g/mol
  • Molecular Formula:C10H9CLN2
  • Compound Is Canonicalized:True
  • Exact Mass:419.031
  • Monoisotopic Mass:419.031
  • Complexity:568
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:10
  • Topological Polar Surface Area:160A^2
  • Heavy Atom Count:28
  • 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: AAADccBzucBAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHQQcAAAADAiBGBgxwILyQACF AiRCQwCCBAAhAgs8qAAAdIqIYCLA0dGEIAhwkIJIyCcQgAAOCAAAQAQAACAQAACACAAAQAAAAAAA AA==
Recommended Suppliers
  • Tel:86-21-61723543
  • Fax:86-21-33250189
  • Tel:1-631-398-3562
  • Fax:1-631-207-8356
Recommended Suppliers
  • Tel:86-21-61723543
  • Fax:86-21-33250189
  • Tel:1-631-398-3562
  • Fax:1-631-207-8356
 
<