methyl N-(2,6-difluorophenyl)-2-methylpropanimidothioate

C11H13F2NS — CID 22019228

IUPACmethyl N-(2,6-difluorophenyl)-2-methylpropanimidothioate
SMILESCS/C(=N\c1c(F)cccc1F)C(C)C
InChIInChI=1S/C11H13F2NS/c1-7(2)11(15-3)14-10-8(12)5-4-6-9(10)13/h4-7H,1-3H3/b14-11-
InChIKeyBHEZGJAKABKKMV-KAMYIIQDSA-N
MW229.29 g/mol
LogP4.01
Rot. Bonds2

About methyl N-(2,6-difluorophenyl)-2-methylpropanimidothioate

methyl N-(2,6-difluorophenyl)-2-methylpropanimidothioate (PubChem CID 22019228) has the molecular formula C11H13F2NS and a molecular weight of 229.29 g/mol. Its IUPAC name is methyl N-(2,6-difluorophenyl)-2-methylpropanimidothioate.

Molecular Properties

Compound Namemethyl N-(2,6-difluorophenyl)-2-methylpropanimidothioate
PubChem CID22019228
Molecular FormulaC11H13F2NS
Molecular Weight229.29 g/mol
Exact Mass229.07
IUPAC Namemethyl N-(2,6-difluorophenyl)-2-methylpropanimidothioate
SMILESCS/C(=N\c1c(F)cccc1F)C(C)C
InChIInChI=1S/C11H13F2NS/c1-7(2)11(15-3)14-10-8(12)5-4-6-9(10)13/h4-7H,1-3H3/b14-11-
InChIKeyBHEZGJAKABKKMV-KAMYIIQDSA-N
XLogP4.01
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.29
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-(2,6-difluorophenyl)-2-methylpropanimidothioate?
The IUPAC name of methyl N-(2,6-difluorophenyl)-2-methylpropanimidothioate (CID 22019228) is methyl N-(2,6-difluorophenyl)-2-methylpropanimidothioate.
What is the SMILES notation for methyl N-(2,6-difluorophenyl)-2-methylpropanimidothioate?
The canonical SMILES for methyl N-(2,6-difluorophenyl)-2-methylpropanimidothioate is CS/C(=N\c1c(F)cccc1F)C(C)C.
What is the InChIKey of methyl N-(2,6-difluorophenyl)-2-methylpropanimidothioate?
The InChIKey is BHEZGJAKABKKMV-KAMYIIQDSA-N. The full InChI is InChI=1S/C11H13F2NS/c1-7(2)11(15-3)14-10-8(12)5-4-6-9(10)13/h4-7H,1-3H3/b14-11-.
What are the key properties of methyl N-(2,6-difluorophenyl)-2-methylpropanimidothioate?
methyl N-(2,6-difluorophenyl)-2-methylpropanimidothioate has a molecular weight of 229.29 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2,6-difluorophenyl)-2-methylpropanimidothioate is sourced from PubChem (CID 22019228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).