methyl N'-[4-bromo-3-(fluoromethyl)phenyl]-N-cyanocarbamimidothioate

C10H9BrFN3S — CID 130179360

IUPACmethyl N'-[4-bromo-3-(fluoromethyl)phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1ccc(Br)c(CF)c1)NC#N
InChIInChI=1S/C10H9BrFN3S/c1-16-10(14-6-13)15-8-2-3-9(11)7(4-8)5-12/h2-4H,5H2,1H3,(H,14,15)
InChIKeyBHYCEFNFXYGPTG-UHFFFAOYSA-N
MW302.17 g/mol
LogP3.34
Rot. Bonds2

About methyl N'-[4-bromo-3-(fluoromethyl)phenyl]-N-cyanocarbamimidothioate

methyl N'-[4-bromo-3-(fluoromethyl)phenyl]-N-cyanocarbamimidothioate (PubChem CID 130179360) has the molecular formula C10H9BrFN3S and a molecular weight of 302.17 g/mol. Its IUPAC name is methyl N'-[4-bromo-3-(fluoromethyl)phenyl]-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[4-bromo-3-(fluoromethyl)phenyl]-N-cyanocarbamimidothioate
PubChem CID130179360
Molecular FormulaC10H9BrFN3S
Molecular Weight302.17 g/mol
Exact Mass300.97
IUPAC Namemethyl N'-[4-bromo-3-(fluoromethyl)phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1ccc(Br)c(CF)c1)NC#N
InChIInChI=1S/C10H9BrFN3S/c1-16-10(14-6-13)15-8-2-3-9(11)7(4-8)5-12/h2-4H,5H2,1H3,(H,14,15)
InChIKeyBHYCEFNFXYGPTG-UHFFFAOYSA-N
XLogP3.34
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 53.34
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-(fluoromethyl)phenyl]-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-[4-bromo-3-(fluoromethyl)phenyl]-N-cyanocarbamimidothioate (CID 130179360) is methyl N'-[4-bromo-3-(fluoromethyl)phenyl]-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-[4-bromo-3-(fluoromethyl)phenyl]-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-[4-bromo-3-(fluoromethyl)phenyl]-N-cyanocarbamimidothioate is CS/C(=N\c1ccc(Br)c(CF)c1)NC#N.
What is the InChIKey of methyl N'-[4-bromo-3-(fluoromethyl)phenyl]-N-cyanocarbamimidothioate?
The InChIKey is BHYCEFNFXYGPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFN3S/c1-16-10(14-6-13)15-8-2-3-9(11)7(4-8)5-12/h2-4H,5H2,1H3,(H,14,15).
What are the key properties of methyl N'-[4-bromo-3-(fluoromethyl)phenyl]-N-cyanocarbamimidothioate?
methyl N'-[4-bromo-3-(fluoromethyl)phenyl]-N-cyanocarbamimidothioate has a molecular weight of 302.17 g/mol, XLogP of 3.34, 2 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-(fluoromethyl)phenyl]-N-cyanocarbamimidothioate is sourced from PubChem (CID 130179360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).