methyl N-(2-fluorophenyl)-2-methylpropanimidothioate

C11H14FNS — CID 22019263

IUPACmethyl N-(2-fluorophenyl)-2-methylpropanimidothioate
SMILESCS/C(=N\c1ccccc1F)C(C)C
InChIInChI=1S/C11H14FNS/c1-8(2)11(14-3)13-10-7-5-4-6-9(10)12/h4-8H,1-3H3/b13-11-
InChIKeyHOWPFOCAFQAXBV-QBFSEMIESA-N
MW211.31 g/mol
LogP3.87
Rot. Bonds2

About methyl N-(2-fluorophenyl)-2-methylpropanimidothioate

methyl N-(2-fluorophenyl)-2-methylpropanimidothioate (PubChem CID 22019263) has the molecular formula C11H14FNS and a molecular weight of 211.31 g/mol. Its IUPAC name is methyl N-(2-fluorophenyl)-2-methylpropanimidothioate.

Molecular Properties

Compound Namemethyl N-(2-fluorophenyl)-2-methylpropanimidothioate
PubChem CID22019263
Molecular FormulaC11H14FNS
Molecular Weight211.31 g/mol
Exact Mass211.08
IUPAC Namemethyl N-(2-fluorophenyl)-2-methylpropanimidothioate
SMILESCS/C(=N\c1ccccc1F)C(C)C
InChIInChI=1S/C11H14FNS/c1-8(2)11(14-3)13-10-7-5-4-6-9(10)12/h4-8H,1-3H3/b13-11-
InChIKeyHOWPFOCAFQAXBV-QBFSEMIESA-N
XLogP3.87
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 53.87
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-fluorophenyl)-2-methylpropanimidothioate?
The IUPAC name of methyl N-(2-fluorophenyl)-2-methylpropanimidothioate (CID 22019263) is methyl N-(2-fluorophenyl)-2-methylpropanimidothioate.
What is the SMILES notation for methyl N-(2-fluorophenyl)-2-methylpropanimidothioate?
The canonical SMILES for methyl N-(2-fluorophenyl)-2-methylpropanimidothioate is CS/C(=N\c1ccccc1F)C(C)C.
What is the InChIKey of methyl N-(2-fluorophenyl)-2-methylpropanimidothioate?
The InChIKey is HOWPFOCAFQAXBV-QBFSEMIESA-N. The full InChI is InChI=1S/C11H14FNS/c1-8(2)11(14-3)13-10-7-5-4-6-9(10)12/h4-8H,1-3H3/b13-11-.
What are the key properties of methyl N-(2-fluorophenyl)-2-methylpropanimidothioate?
methyl N-(2-fluorophenyl)-2-methylpropanimidothioate has a molecular weight of 211.31 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2-fluorophenyl)-2-methylpropanimidothioate is sourced from PubChem (CID 22019263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).