methyl N'-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate

C11H6BrF6N3S — CID 169360515

IUPACmethyl N'-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cc(C(F)(F)F)cc(C(F)(F)F)c1Br)NC#N
InChIInChI=1S/C11H6BrF6N3S/c1-22-9(20-4-19)21-7-3-5(10(13,14)15)2-6(8(7)12)11(16,17)18/h2-3H,1H3,(H,20,21)
InChIKeyDYXRASUTKVWKOL-UHFFFAOYSA-N
MW406.15 g/mol
LogP4.91
Rot. Bonds1

About methyl N'-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate

methyl N'-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate (PubChem CID 169360515) has the molecular formula C11H6BrF6N3S and a molecular weight of 406.15 g/mol. Its IUPAC name is methyl N'-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate
PubChem CID169360515
Molecular FormulaC11H6BrF6N3S
Molecular Weight406.15 g/mol
Exact Mass404.94
IUPAC Namemethyl N'-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cc(C(F)(F)F)cc(C(F)(F)F)c1Br)NC#N
InChIInChI=1S/C11H6BrF6N3S/c1-22-9(20-4-19)21-7-3-5(10(13,14)15)2-6(8(7)12)11(16,17)18/h2-3H,1H3,(H,20,21)
InChIKeyDYXRASUTKVWKOL-UHFFFAOYSA-N
XLogP4.91
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.15
LogP ≤ 54.91
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-3,5-bis(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate (CID 169360515) is methyl N'-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate is CS/C(=N\c1cc(C(F)(F)F)cc(C(F)(F)F)c1Br)NC#N.
What is the InChIKey of methyl N'-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate?
The InChIKey is DYXRASUTKVWKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrF6N3S/c1-22-9(20-4-19)21-7-3-5(10(13,14)15)2-6(8(7)12)11(16,17)18/h2-3H,1H3,(H,20,21).
What are the key properties of methyl N'-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate?
methyl N'-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate has a molecular weight of 406.15 g/mol, XLogP of 4.91, 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-3,5-bis(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate is sourced from PubChem (CID 169360515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).