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Home> Hot Product Listed 1   > 1-(4-fluorophenyl)-3-pyridin-2-ylthiourea
71486-22-1 structure

1-(4-fluorophenyl)-3-pyridin-2-ylthiourea

CAS No.:71486-22-1
Molecular Weight:778.947
Molecular Formula:C10H14FNO (isomer)
Names and Identifiers
Synonyms

AC1LH677 AKOS000487570 AN-329/40396871 ARONIS021093 bb0275421 BIM-0047234.P001 CBMICRO_047063 DTXSID30356789 MOLPORT-001-494-531 n-(4-fluorophenyl)-n'-(2-pyridinyl)thiourea nsc204465 nsc-204465 STK004686 thiourea, N-(4-fluorophenyl)-N'-2-pyridinyl- ZINC5594483

Inchi
InChI=1S/C45H54N4O8/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3
InChkey
GBABOYUKABKIAF-UHFFFAOYSA-N
Canonical Smiles
CCC1=CC2CC(C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC
Isomers Smiles
CC\1=C(/C(=C/C2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/N/C1=C/
C4=NC(=O)C(=C4C)C=C)CCC(=O)O
Properties
Refractive Index
1.676
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:778.947g/mol
  • Molecular Formula:C10H14FNO
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.6
  • Exact Mass:778.394
  • Monoisotopic Mass:778.394
  • Complexity:1690
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:11
  • Topological Polar Surface Area:134A^2
  • Heavy Atom Count:57
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:8
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB/vAAAAAAAAAAAAAAAAAAAAWLFgAAwYMECAAAWAFiB9AAAHgAQCAAAD3zhngYyzvPJlgCo AyTyTAKCiCAhIiAImSF+bJgPJv7E9ZuGcChn8Bnb6Af62fOfqAACAgAKAABQgAYECBSgAAAAAAAA AA==
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