methyl N'-[4-chloro-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]-N-cyanocarbamimidothioate

C16H8ClF6N3OS — CID 169364428

IUPACmethyl N'-[4-chloro-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cc(Oc2c(F)cc(C(F)(F)F)cc2F)c(Cl)cc1F)NC#N
InChIInChI=1S/C16H8ClF6N3OS/c1-28-15(25-6-24)26-12-5-13(8(17)4-9(12)18)27-14-10(19)2-7(3-11(14)20)16(21,22)23/h2-5H,1H3,(H,25,26)
InChIKeyZQPRLKGOBFIEBE-UHFFFAOYSA-N
MW439.77 g/mol
LogP5.99
Rot. Bonds3

About methyl N'-[4-chloro-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]-N-cyanocarbamimidothioate

methyl N'-[4-chloro-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]-N-cyanocarbamimidothioate (PubChem CID 169364428) has the molecular formula C16H8ClF6N3OS and a molecular weight of 439.77 g/mol. Its IUPAC name is methyl N'-[4-chloro-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[4-chloro-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]-N-cyanocarbamimidothioate
PubChem CID169364428
Molecular FormulaC16H8ClF6N3OS
Molecular Weight439.77 g/mol
Exact Mass439.00
IUPAC Namemethyl N'-[4-chloro-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cc(Oc2c(F)cc(C(F)(F)F)cc2F)c(Cl)cc1F)NC#N
InChIInChI=1S/C16H8ClF6N3OS/c1-28-15(25-6-24)26-12-5-13(8(17)4-9(12)18)27-14-10(19)2-7(3-11(14)20)16(21,22)23/h2-5H,1H3,(H,25,26)
InChIKeyZQPRLKGOBFIEBE-UHFFFAOYSA-N
XLogP5.99
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.77
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl N'-[4-chloro-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]-N-cyanocarbamimidothioate with MolForge

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Related Compounds

methyl N-cyano-N'-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]carbamimidothioate
CID 169362061
methyl N-cyano-N'-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]carbamimidothioate
CID 169364190
methyl N'-(2-bromo-5-chloro-4-methoxyphenyl)-N-cyanocarbamimidothioate
CID 169363724
methyl N'-[2-chloro-4-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate
CID 169360499
(1Z)-2-amino-N-[4-chloro-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluoroanilino]-2-iminoethanimidoyl cyanide
CID 172979971
methyl N-cyano-N'-(5-fluoro-4-methyl-2-sulfanylphenyl)carbamimidothioate
CID 169362176
methyl N-cyano-N'-(3,4-difluoro-2-methoxyphenyl)carbamimidothioate
CID 169361785
methyl N-cyano-N'-[4-(dimethoxymethyl)-2-fluorophenyl]carbamimidothioate
CID 169364758
methyl N'-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-N-cyanocarbamimidothioate
CID 169363784
methyl N'-[2-(1,3-benzodioxol-5-yloxy)-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate
CID 169361256
methyl N-cyano-N'-(2,4-dibromo-5-methoxyphenyl)carbamimidothioate
CID 103414201
methyl N-cyano-N'-(3-fluoro-2,4-dimethoxyphenyl)carbamimidothioate
CID 169360531

Frequently Asked Questions

What is the IUPAC name of methyl N'-[4-chloro-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-[4-chloro-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]-N-cyanocarbamimidothioate (CID 169364428) is methyl N'-[4-chloro-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-[4-chloro-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-[4-chloro-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]-N-cyanocarbamimidothioate is CS/C(=N\c1cc(Oc2c(F)cc(C(F)(F)F)cc2F)c(Cl)cc1F)NC#N.
What is the InChIKey of methyl N'-[4-chloro-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]-N-cyanocarbamimidothioate?
The InChIKey is ZQPRLKGOBFIEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClF6N3OS/c1-28-15(25-6-24)26-12-5-13(8(17)4-9(12)18)27-14-10(19)2-7(3-11(14)20)16(21,22)23/h2-5H,1H3,(H,25,26).
What are the key properties of methyl N'-[4-chloro-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]-N-cyanocarbamimidothioate?
methyl N'-[4-chloro-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]-N-cyanocarbamimidothioate has a molecular weight of 439.77 g/mol, XLogP of 5.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[4-chloro-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]-N-cyanocarbamimidothioate is sourced from PubChem (CID 169364428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).