methyl N'-[4-bromo-3-fluoro-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate

C10H6BrF4N3S — CID 90306094

IUPACmethyl N'-[4-bromo-3-fluoro-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cc(F)c(Br)c(C(F)(F)F)c1)NC#N
InChIInChI=1S/C10H6BrF4N3S/c1-19-9(17-4-16)18-5-2-6(10(13,14)15)8(11)7(12)3-5/h2-3H,1H3,(H,17,18)
InChIKeyPVWONYBURHRIDN-UHFFFAOYSA-N
MW356.14 g/mol
LogP4.03
Rot. Bonds1

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

methyl N'-[4-bromo-3-fluoro-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate (PubChem CID 90306094) has the molecular formula C10H6BrF4N3S and a molecular weight of 356.14 g/mol. Its IUPAC name is methyl N'-[4-bromo-3-fluoro-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[4-bromo-3-fluoro-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate
PubChem CID90306094
Molecular FormulaC10H6BrF4N3S
Molecular Weight356.14 g/mol
Exact Mass354.94
IUPAC Namemethyl N'-[4-bromo-3-fluoro-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cc(F)c(Br)c(C(F)(F)F)c1)NC#N
InChIInChI=1S/C10H6BrF4N3S/c1-19-9(17-4-16)18-5-2-6(10(13,14)15)8(11)7(12)3-5/h2-3H,1H3,(H,17,18)
InChIKeyPVWONYBURHRIDN-UHFFFAOYSA-N
XLogP4.03
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.14
LogP ≤ 54.03
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'-[4-bromo-3-fluoro-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-[4-bromo-3-fluoro-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate (CID 90306094) is methyl N'-[4-bromo-3-fluoro-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-[4-bromo-3-fluoro-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-[4-bromo-3-fluoro-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate is CS/C(=N\c1cc(F)c(Br)c(C(F)(F)F)c1)NC#N.
What is the InChIKey of methyl N'-[4-bromo-3-fluoro-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate?
The InChIKey is PVWONYBURHRIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF4N3S/c1-19-9(17-4-16)18-5-2-6(10(13,14)15)8(11)7(12)3-5/h2-3H,1H3,(H,17,18).
What are the key properties of methyl N'-[4-bromo-3-fluoro-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate?
methyl N'-[4-bromo-3-fluoro-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate has a molecular weight of 356.14 g/mol, XLogP of 4.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[4-bromo-3-fluoro-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate is sourced from PubChem (CID 90306094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).