methyl N-cyano-N'-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)phenyl]carbamimidothioate

C10H5Br2F4N3S — CID 169361332

IUPACmethyl N-cyano-N'-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1c(F)cc(Br)c(C(F)(F)F)c1Br)NC#N
InChIInChI=1S/C10H5Br2F4N3S/c1-20-9(18-3-17)19-8-5(13)2-4(11)6(7(8)12)10(14,15)16/h2H,1H3,(H,18,19)
InChIKeyGFBOXBZYIUFOGU-UHFFFAOYSA-N
MW435.04 g/mol
LogP4.79
Rot. Bonds1

About methyl N-cyano-N'-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)phenyl]carbamimidothioate

methyl N-cyano-N'-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)phenyl]carbamimidothioate (PubChem CID 169361332) has the molecular formula C10H5Br2F4N3S and a molecular weight of 435.04 g/mol. Its IUPAC name is methyl N-cyano-N'-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)phenyl]carbamimidothioate
PubChem CID169361332
Molecular FormulaC10H5Br2F4N3S
Molecular Weight435.04 g/mol
Exact Mass432.85
IUPAC Namemethyl N-cyano-N'-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1c(F)cc(Br)c(C(F)(F)F)c1Br)NC#N
InChIInChI=1S/C10H5Br2F4N3S/c1-20-9(18-3-17)19-8-5(13)2-4(11)6(7(8)12)10(14,15)16/h2H,1H3,(H,18,19)
InChIKeyGFBOXBZYIUFOGU-UHFFFAOYSA-N
XLogP4.79
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.04
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-cyano-N'-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)phenyl]carbamimidothioate with MolForge

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Related Compounds

methyl N'-(6-bromo-2-chloro-3,4-difluorophenyl)-N-cyanocarbamimidothioate
CID 169360901
methyl N-cyano-N'-(2,6-difluoro-4-hydroxyphenyl)carbamimidothioate
CID 169363862
methyl N'-(3-bromo-2,4,6-trimethylphenyl)-N-cyanocarbamimidothioate
CID 169360620
methyl N'-[2-bromo-6-methyl-4-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate
CID 169363723
methyl N-cyano-N'-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]carbamimidothioate
CID 169362061
methyl N'-(6-bromo-3-fluoro-2-nitrophenyl)-N-cyanocarbamimidothioate
CID 169364466
3-bromo-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid
CID 169361500
methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate
CID 169360433
methyl N'-[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate
CID 169364087
methyl N-cyano-N'-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]carbamimidothioate
CID 169364190
methyl N'-(2-bromo-6-methoxy-4-methylphenyl)-N-cyanocarbamimidothioate
CID 169363373
methyl N-cyano-N'-(2,4-dibromo-3-methylphenyl)carbamimidothioate
CID 169361936

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)phenyl]carbamimidothioate (CID 169361332) is methyl N-cyano-N'-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)phenyl]carbamimidothioate is CS/C(=N\c1c(F)cc(Br)c(C(F)(F)F)c1Br)NC#N.
What is the InChIKey of methyl N-cyano-N'-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)phenyl]carbamimidothioate?
The InChIKey is GFBOXBZYIUFOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Br2F4N3S/c1-20-9(18-3-17)19-8-5(13)2-4(11)6(7(8)12)10(14,15)16/h2H,1H3,(H,18,19).
What are the key properties of methyl N-cyano-N'-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)phenyl]carbamimidothioate?
methyl N-cyano-N'-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)phenyl]carbamimidothioate has a molecular weight of 435.04 g/mol, XLogP of 4.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)phenyl]carbamimidothioate is sourced from PubChem (CID 169361332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).