methyl 3,3-difluoropyrrolidine-1-carboximidothioate

C6H10F2N2S — CID 123817072

IUPACmethyl 3,3-difluoropyrrolidine-1-carboximidothioate
SMILES[H]/N=C(\SC)N1CCC(F)(F)C1
InChIInChI=1S/C6H10F2N2S/c1-11-5(9)10-3-2-6(7,8)4-10/h9H,2-4H2,1H3/b9-5-
InChIKeyCDOGPEBZHRYIRS-UITAMQMPSA-N
MW180.22 g/mol
LogP1.63
Rot. Bonds

About methyl 3,3-difluoropyrrolidine-1-carboximidothioate

methyl 3,3-difluoropyrrolidine-1-carboximidothioate (PubChem CID 123817072) has the molecular formula C6H10F2N2S and a molecular weight of 180.22 g/mol. Its IUPAC name is methyl 3,3-difluoropyrrolidine-1-carboximidothioate.

Molecular Properties

Compound Namemethyl 3,3-difluoropyrrolidine-1-carboximidothioate
PubChem CID123817072
Molecular FormulaC6H10F2N2S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Namemethyl 3,3-difluoropyrrolidine-1-carboximidothioate
SMILES[H]/N=C(\SC)N1CCC(F)(F)C1
InChIInChI=1S/C6H10F2N2S/c1-11-5(9)10-3-2-6(7,8)4-10/h9H,2-4H2,1H3/b9-5-
InChIKeyCDOGPEBZHRYIRS-UITAMQMPSA-N
XLogP1.63
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 51.63
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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Related Compounds

3-(3,3,3-Trifluoropropyl)-1,3-thiazolidin-2-imine
CID 67812852
Methyl 3-fluoropyrrolidine-1-carboximidothioate
CID 123348675
methyl (3R)-3-fluoropyrrolidine-1-carboximidothioate
CID 144377843
Methyl pyrrolidine-1-carboximidothioate
CID 8006838
Methyl pyrrolidine-1-carboximidothioate;hydroiodide
CID 16256057

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-difluoropyrrolidine-1-carboximidothioate?
The IUPAC name of methyl 3,3-difluoropyrrolidine-1-carboximidothioate (CID 123817072) is methyl 3,3-difluoropyrrolidine-1-carboximidothioate.
What is the SMILES notation for methyl 3,3-difluoropyrrolidine-1-carboximidothioate?
The canonical SMILES for methyl 3,3-difluoropyrrolidine-1-carboximidothioate is [H]/N=C(\SC)N1CCC(F)(F)C1.
What is the InChIKey of methyl 3,3-difluoropyrrolidine-1-carboximidothioate?
The InChIKey is CDOGPEBZHRYIRS-UITAMQMPSA-N. The full InChI is InChI=1S/C6H10F2N2S/c1-11-5(9)10-3-2-6(7,8)4-10/h9H,2-4H2,1H3/b9-5-.
What are the key properties of methyl 3,3-difluoropyrrolidine-1-carboximidothioate?
methyl 3,3-difluoropyrrolidine-1-carboximidothioate has a molecular weight of 180.22 g/mol, XLogP of 1.63, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-difluoropyrrolidine-1-carboximidothioate is sourced from PubChem (CID 123817072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).