methyl N'-(4-bromo-3-fluoro-5-methylphenyl)-N-cyanocarbamimidothioate

C10H9BrFN3S — CID 129132078

IUPACmethyl N'-(4-bromo-3-fluoro-5-methylphenyl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cc(C)c(Br)c(F)c1)NC#N
InChIInChI=1S/C10H9BrFN3S/c1-6-3-7(4-8(12)9(6)11)15-10(16-2)14-5-13/h3-4H,1-2H3,(H,14,15)
InChIKeyAUNHHLYCQYAXQM-UHFFFAOYSA-N
MW302.17 g/mol
LogP3.32
Rot. Bonds1

About methyl N'-(4-bromo-3-fluoro-5-methylphenyl)-N-cyanocarbamimidothioate

methyl N'-(4-bromo-3-fluoro-5-methylphenyl)-N-cyanocarbamimidothioate (PubChem CID 129132078) has the molecular formula C10H9BrFN3S and a molecular weight of 302.17 g/mol. Its IUPAC name is methyl N'-(4-bromo-3-fluoro-5-methylphenyl)-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(4-bromo-3-fluoro-5-methylphenyl)-N-cyanocarbamimidothioate
PubChem CID129132078
Molecular FormulaC10H9BrFN3S
Molecular Weight302.17 g/mol
Exact Mass300.97
IUPAC Namemethyl N'-(4-bromo-3-fluoro-5-methylphenyl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cc(C)c(Br)c(F)c1)NC#N
InChIInChI=1S/C10H9BrFN3S/c1-6-3-7(4-8(12)9(6)11)15-10(16-2)14-5-13/h3-4H,1-2H3,(H,14,15)
InChIKeyAUNHHLYCQYAXQM-UHFFFAOYSA-N
XLogP3.32
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 53.32
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-methylphenyl)-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-(4-bromo-3-fluoro-5-methylphenyl)-N-cyanocarbamimidothioate (CID 129132078) is methyl N'-(4-bromo-3-fluoro-5-methylphenyl)-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-(4-bromo-3-fluoro-5-methylphenyl)-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-(4-bromo-3-fluoro-5-methylphenyl)-N-cyanocarbamimidothioate is CS/C(=N\c1cc(C)c(Br)c(F)c1)NC#N.
What is the InChIKey of methyl N'-(4-bromo-3-fluoro-5-methylphenyl)-N-cyanocarbamimidothioate?
The InChIKey is AUNHHLYCQYAXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFN3S/c1-6-3-7(4-8(12)9(6)11)15-10(16-2)14-5-13/h3-4H,1-2H3,(H,14,15).
What are the key properties of methyl N'-(4-bromo-3-fluoro-5-methylphenyl)-N-cyanocarbamimidothioate?
methyl N'-(4-bromo-3-fluoro-5-methylphenyl)-N-cyanocarbamimidothioate has a molecular weight of 302.17 g/mol, XLogP of 3.32, 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-methylphenyl)-N-cyanocarbamimidothioate is sourced from PubChem (CID 129132078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).