methyl N'-[5-bromo-2-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate

C10H7BrF3N3S — CID 169360467

IUPACmethyl N'-[5-bromo-2-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cc(Br)ccc1C(F)(F)F)NC#N
InChIInChI=1S/C10H7BrF3N3S/c1-18-9(16-5-15)17-8-4-6(11)2-3-7(8)10(12,13)14/h2-4H,1H3,(H,16,17)
InChIKeyDSXFGTSFPFBQNU-UHFFFAOYSA-N
MW338.15 g/mol
LogP3.89
Rot. Bonds1

About methyl N'-[5-bromo-2-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate

methyl N'-[5-bromo-2-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate (PubChem CID 169360467) has the molecular formula C10H7BrF3N3S and a molecular weight of 338.15 g/mol. Its IUPAC name is methyl N'-[5-bromo-2-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[5-bromo-2-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate
PubChem CID169360467
Molecular FormulaC10H7BrF3N3S
Molecular Weight338.15 g/mol
Exact Mass336.95
IUPAC Namemethyl N'-[5-bromo-2-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cc(Br)ccc1C(F)(F)F)NC#N
InChIInChI=1S/C10H7BrF3N3S/c1-18-9(16-5-15)17-8-4-6(11)2-3-7(8)10(12,13)14/h2-4H,1H3,(H,16,17)
InChIKeyDSXFGTSFPFBQNU-UHFFFAOYSA-N
XLogP3.89
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.15
LogP ≤ 53.89
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'-[5-bromo-2-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-[5-bromo-2-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate (CID 169360467) is methyl N'-[5-bromo-2-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-[5-bromo-2-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-[5-bromo-2-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate is CS/C(=N\c1cc(Br)ccc1C(F)(F)F)NC#N.
What is the InChIKey of methyl N'-[5-bromo-2-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate?
The InChIKey is DSXFGTSFPFBQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF3N3S/c1-18-9(16-5-15)17-8-4-6(11)2-3-7(8)10(12,13)14/h2-4H,1H3,(H,16,17).
What are the key properties of methyl N'-[5-bromo-2-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate?
methyl N'-[5-bromo-2-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate has a molecular weight of 338.15 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[5-bromo-2-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate is sourced from PubChem (CID 169360467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).