methyl N'-(2-bromo-6-fluorophenyl)-N-cyanocarbamimidothioate

C9H7BrFN3S — CID 107600406

IUPACmethyl N'-(2-bromo-6-fluorophenyl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1c(F)cccc1Br)NC#N
InChIInChI=1S/C9H7BrFN3S/c1-15-9(13-5-12)14-8-6(10)3-2-4-7(8)11/h2-4H,1H3,(H,13,14)
InChIKeyVZIUEEOJXPOTST-UHFFFAOYSA-N
MW288.15 g/mol
LogP3.01
Rot. Bonds1

About methyl N'-(2-bromo-6-fluorophenyl)-N-cyanocarbamimidothioate

methyl N'-(2-bromo-6-fluorophenyl)-N-cyanocarbamimidothioate (PubChem CID 107600406) has the molecular formula C9H7BrFN3S and a molecular weight of 288.15 g/mol. Its IUPAC name is methyl N'-(2-bromo-6-fluorophenyl)-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(2-bromo-6-fluorophenyl)-N-cyanocarbamimidothioate
PubChem CID107600406
Molecular FormulaC9H7BrFN3S
Molecular Weight288.15 g/mol
Exact Mass286.95
IUPAC Namemethyl N'-(2-bromo-6-fluorophenyl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1c(F)cccc1Br)NC#N
InChIInChI=1S/C9H7BrFN3S/c1-15-9(13-5-12)14-8-6(10)3-2-4-7(8)11/h2-4H,1H3,(H,13,14)
InChIKeyVZIUEEOJXPOTST-UHFFFAOYSA-N
XLogP3.01
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.15
LogP ≤ 53.01
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl N'-(2-bromo-6-fluorophenyl)-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-(2-bromo-6-fluorophenyl)-N-cyanocarbamimidothioate (CID 107600406) is methyl N'-(2-bromo-6-fluorophenyl)-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-(2-bromo-6-fluorophenyl)-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-(2-bromo-6-fluorophenyl)-N-cyanocarbamimidothioate is CS/C(=N\c1c(F)cccc1Br)NC#N.
What is the InChIKey of methyl N'-(2-bromo-6-fluorophenyl)-N-cyanocarbamimidothioate?
The InChIKey is VZIUEEOJXPOTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFN3S/c1-15-9(13-5-12)14-8-6(10)3-2-4-7(8)11/h2-4H,1H3,(H,13,14).
What are the key properties of methyl N'-(2-bromo-6-fluorophenyl)-N-cyanocarbamimidothioate?
methyl N'-(2-bromo-6-fluorophenyl)-N-cyanocarbamimidothioate has a molecular weight of 288.15 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(2-bromo-6-fluorophenyl)-N-cyanocarbamimidothioate is sourced from PubChem (CID 107600406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).