(2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbothioamide

C6H11FN2OS — CID 89133900

IUPAC(2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbothioamide
SMILESNC(=S)N1C[C@@H](F)C[C@@H]1CO
InChIInChI=1S/C6H11FN2OS/c7-4-1-5(3-10)9(2-4)6(8)11/h4-5,10H,1-3H2,(H2,8,11)/t4-,5+/m0/s1
InChIKeyUDOXGVKFRUGWFS-CRCLSJGQSA-N
MW178.23 g/mol
LogP-0.37
Rot. Bonds1

About (2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbothioamide

(2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbothioamide (PubChem CID 89133900) has the molecular formula C6H11FN2OS and a molecular weight of 178.23 g/mol. Its IUPAC name is (2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name(2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbothioamide
PubChem CID89133900
Molecular FormulaC6H11FN2OS
Molecular Weight178.23 g/mol
Exact Mass178.06
IUPAC Name(2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbothioamide
SMILESNC(=S)N1C[C@@H](F)C[C@@H]1CO
InChIInChI=1S/C6H11FN2OS/c7-4-1-5(3-10)9(2-4)6(8)11/h4-5,10H,1-3H2,(H2,8,11)/t4-,5+/m0/s1
InChIKeyUDOXGVKFRUGWFS-CRCLSJGQSA-N
XLogP-0.37
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbothioamide?
The IUPAC name of (2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbothioamide (CID 89133900) is (2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for (2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbothioamide?
The canonical SMILES for (2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbothioamide is NC(=S)N1C[C@@H](F)C[C@@H]1CO.
What is the InChIKey of (2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbothioamide?
The InChIKey is UDOXGVKFRUGWFS-CRCLSJGQSA-N. The full InChI is InChI=1S/C6H11FN2OS/c7-4-1-5(3-10)9(2-4)6(8)11/h4-5,10H,1-3H2,(H2,8,11)/t4-,5+/m0/s1.
What are the key properties of (2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbothioamide?
(2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbothioamide has a molecular weight of 178.23 g/mol, XLogP of -0.37, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 89133900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).