3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propanethioamide

C7H10F4N2S — CID 130663045

IUPAC3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propanethioamide
SMILESNC(=S)CCN1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C7H10F4N2S/c8-6(9)3-13(2-1-5(12)14)4-7(6,10)11/h1-4H2,(H2,12,14)
InChIKeyXCYHGRYFMNNWCE-UHFFFAOYSA-N
MW230.23 g/mol
LogP1.25
Rot. Bonds3

About 3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propanethioamide

3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propanethioamide (PubChem CID 130663045) has the molecular formula C7H10F4N2S and a molecular weight of 230.23 g/mol. Its IUPAC name is 3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propanethioamide.

Molecular Properties

Compound Name3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propanethioamide
PubChem CID130663045
Molecular FormulaC7H10F4N2S
Molecular Weight230.23 g/mol
Exact Mass230.05
IUPAC Name3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propanethioamide
SMILESNC(=S)CCN1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C7H10F4N2S/c8-6(9)3-13(2-1-5(12)14)4-7(6,10)11/h1-4H2,(H2,12,14)
InChIKeyXCYHGRYFMNNWCE-UHFFFAOYSA-N
XLogP1.25
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propanethioamide?
The IUPAC name of 3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propanethioamide (CID 130663045) is 3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propanethioamide.
What is the SMILES notation for 3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propanethioamide?
The canonical SMILES for 3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propanethioamide is NC(=S)CCN1CC(F)(F)C(F)(F)C1.
What is the InChIKey of 3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propanethioamide?
The InChIKey is XCYHGRYFMNNWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F4N2S/c8-6(9)3-13(2-1-5(12)14)4-7(6,10)11/h1-4H2,(H2,12,14).
What are the key properties of 3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propanethioamide?
3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propanethioamide has a molecular weight of 230.23 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propanethioamide is sourced from PubChem (CID 130663045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).