methyl N'-[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate

C10H6BrF4N3O2S — CID 169364087

IUPACmethyl N'-[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cc(Br)c(F)c(OC(F)(F)F)c1O)NC#N
InChIInChI=1S/C10H6BrF4N3O2S/c1-21-9(17-3-16)18-5-2-4(11)6(12)8(7(5)19)20-10(13,14)15/h2,19H,1H3,(H,17,18)
InChIKeyBAHXZNXHVPYPMH-UHFFFAOYSA-N
MW388.14 g/mol
LogP3.61
Rot. Bonds2

About methyl N'-[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate

methyl N'-[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate (PubChem CID 169364087) has the molecular formula C10H6BrF4N3O2S and a molecular weight of 388.14 g/mol. Its IUPAC name is methyl N'-[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate
PubChem CID169364087
Molecular FormulaC10H6BrF4N3O2S
Molecular Weight388.14 g/mol
Exact Mass386.93
IUPAC Namemethyl N'-[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cc(Br)c(F)c(OC(F)(F)F)c1O)NC#N
InChIInChI=1S/C10H6BrF4N3O2S/c1-21-9(17-3-16)18-5-2-4(11)6(12)8(7(5)19)20-10(13,14)15/h2,19H,1H3,(H,17,18)
InChIKeyBAHXZNXHVPYPMH-UHFFFAOYSA-N
XLogP3.61
TPSA77.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.14
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'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'}

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Related Compounds

methyl N'-[2-bromo-6-methyl-4-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate
CID 169363723
methyl N'-[2-chloro-4-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate
CID 169360499
methyl N-cyano-N'-[2-methoxy-4-(trifluoromethoxy)phenyl]carbamimidothioate
CID 169361604
methyl N'-(4-bromo-3-chloro-2-fluorophenyl)-N-cyanocarbamimidothioate
CID 169360222
methyl N-cyano-N'-(2,4-dibromo-5-methoxyphenyl)carbamimidothioate
CID 103414201
methyl N-cyano-N'-(3,5-dichloro-2-hydroxyphenyl)carbamimidothioate
CID 169360390
methyl N-cyano-N'-(3,4-difluoro-2-methoxyphenyl)carbamimidothioate
CID 169361785
methyl N-cyano-N'-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)phenyl]carbamimidothioate
CID 169361332
methyl N-cyano-N'-[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamimidothioate
CID 169363360
methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate
CID 169360433
2-[[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 168544860
methyl N'-(6-bromo-2-chloro-3,4-difluorophenyl)-N-cyanocarbamimidothioate
CID 169360901

Frequently Asked Questions

What is the IUPAC name of methyl N'-[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate (CID 169364087) is methyl N'-[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate is CS/C(=N\c1cc(Br)c(F)c(OC(F)(F)F)c1O)NC#N.
What is the InChIKey of methyl N'-[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate?
The InChIKey is BAHXZNXHVPYPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF4N3O2S/c1-21-9(17-3-16)18-5-2-4(11)6(12)8(7(5)19)20-10(13,14)15/h2,19H,1H3,(H,17,18).
What are the key properties of methyl N'-[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate?
methyl N'-[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate has a molecular weight of 388.14 g/mol, XLogP of 3.61, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate is sourced from PubChem (CID 169364087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).