methyl 3-fluoropyrrolidine-1-carboximidothioate

C6H11FN2S — CID 123348675

IUPACmethyl 3-fluoropyrrolidine-1-carboximidothioate
SMILES[H]/N=C(\SC)N1CCC(F)C1
InChIInChI=1S/C6H11FN2S/c1-10-6(8)9-3-2-5(7)4-9/h5,8H,2-4H2,1H3/b8-6-
InChIKeyLYXSWWJBLXWLPH-VURMDHGXSA-N
MW162.23 g/mol
LogP1.33
Rot. Bonds

About methyl 3-fluoropyrrolidine-1-carboximidothioate

methyl 3-fluoropyrrolidine-1-carboximidothioate (PubChem CID 123348675) has the molecular formula C6H11FN2S and a molecular weight of 162.23 g/mol. Its IUPAC name is methyl 3-fluoropyrrolidine-1-carboximidothioate.

Molecular Properties

Compound Namemethyl 3-fluoropyrrolidine-1-carboximidothioate
PubChem CID123348675
Molecular FormulaC6H11FN2S
Molecular Weight162.23 g/mol
Exact Mass162.06
IUPAC Namemethyl 3-fluoropyrrolidine-1-carboximidothioate
SMILES[H]/N=C(\SC)N1CCC(F)C1
InChIInChI=1S/C6H11FN2S/c1-10-6(8)9-3-2-5(7)4-9/h5,8H,2-4H2,1H3/b8-6-
InChIKeyLYXSWWJBLXWLPH-VURMDHGXSA-N
XLogP1.33
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 51.33
H-Bond Donors ≤ 51
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 3-fluoropyrrolidine-1-carboximidothioate?
The IUPAC name of methyl 3-fluoropyrrolidine-1-carboximidothioate (CID 123348675) is methyl 3-fluoropyrrolidine-1-carboximidothioate.
What is the SMILES notation for methyl 3-fluoropyrrolidine-1-carboximidothioate?
The canonical SMILES for methyl 3-fluoropyrrolidine-1-carboximidothioate is [H]/N=C(\SC)N1CCC(F)C1.
What is the InChIKey of methyl 3-fluoropyrrolidine-1-carboximidothioate?
The InChIKey is LYXSWWJBLXWLPH-VURMDHGXSA-N. The full InChI is InChI=1S/C6H11FN2S/c1-10-6(8)9-3-2-5(7)4-9/h5,8H,2-4H2,1H3/b8-6-.
What are the key properties of methyl 3-fluoropyrrolidine-1-carboximidothioate?
methyl 3-fluoropyrrolidine-1-carboximidothioate has a molecular weight of 162.23 g/mol, XLogP of 1.33, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoropyrrolidine-1-carboximidothioate is sourced from PubChem (CID 123348675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).