3,3,3-trifluoro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanethioamide

C9H15F3N2OS — CID 103368570

IUPAC3,3,3-trifluoro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanethioamide
SMILESNC(=S)C(CN1CCCC1CO)C(F)(F)F
InChIInChI=1S/C9H15F3N2OS/c10-9(11,12)7(8(13)16)4-14-3-1-2-6(14)5-15/h6-7,15H,1-5H2,(H2,13,16)
InChIKeyKFLBPCYSJUADDX-UHFFFAOYSA-N
MW256.29 g/mol
LogP0.91
Rot. Bonds4

About 3,3,3-trifluoro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanethioamide

3,3,3-trifluoro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanethioamide (PubChem CID 103368570) has the molecular formula C9H15F3N2OS and a molecular weight of 256.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanethioamide
PubChem CID103368570
Molecular FormulaC9H15F3N2OS
Molecular Weight256.29 g/mol
Exact Mass256.09
IUPAC Name3,3,3-trifluoro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanethioamide
SMILESNC(=S)C(CN1CCCC1CO)C(F)(F)F
InChIInChI=1S/C9H15F3N2OS/c10-9(11,12)7(8(13)16)4-14-3-1-2-6(14)5-15/h6-7,15H,1-5H2,(H2,13,16)
InChIKeyKFLBPCYSJUADDX-UHFFFAOYSA-N
XLogP0.91
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanethioamide (CID 103368570) is 3,3,3-trifluoro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanethioamide is NC(=S)C(CN1CCCC1CO)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanethioamide?
The InChIKey is KFLBPCYSJUADDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2OS/c10-9(11,12)7(8(13)16)4-14-3-1-2-6(14)5-15/h6-7,15H,1-5H2,(H2,13,16).
What are the key properties of 3,3,3-trifluoro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanethioamide?
3,3,3-trifluoro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanethioamide has a molecular weight of 256.29 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanethioamide is sourced from PubChem (CID 103368570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).