2-(3-fluoropyrrolidin-1-yl)-1H-pyrimidine-6-thione

C8H10FN3S — CID 123313445

IUPAC2-(3-fluoropyrrolidin-1-yl)-1H-pyrimidine-6-thione
SMILESFC1CCN(c2nccc(=S)[nH]2)C1
InChIInChI=1S/C8H10FN3S/c9-6-2-4-12(5-6)8-10-3-1-7(13)11-8/h1,3,6H,2,4-5H2,(H,10,11,13)
InChIKeyPIFOSRWUGZNZBU-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.69
Rot. Bonds1

About 2-(3-fluoropyrrolidin-1-yl)-1H-pyrimidine-6-thione

2-(3-fluoropyrrolidin-1-yl)-1H-pyrimidine-6-thione (PubChem CID 123313445) has the molecular formula C8H10FN3S and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-(3-fluoropyrrolidin-1-yl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(3-fluoropyrrolidin-1-yl)-1H-pyrimidine-6-thione
PubChem CID123313445
Molecular FormulaC8H10FN3S
Molecular Weight199.25 g/mol
Exact Mass199.06
IUPAC Name2-(3-fluoropyrrolidin-1-yl)-1H-pyrimidine-6-thione
SMILESFC1CCN(c2nccc(=S)[nH]2)C1
InChIInChI=1S/C8H10FN3S/c9-6-2-4-12(5-6)8-10-3-1-7(13)11-8/h1,3,6H,2,4-5H2,(H,10,11,13)
InChIKeyPIFOSRWUGZNZBU-UHFFFAOYSA-N
XLogP1.69
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-pyrrolidin-1-yl-1H-pyrimidine-6-thione
CID 106476302
2-(diethylamino)-1H-pyrimidine-6-thione
CID 106476465

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoropyrrolidin-1-yl)-1H-pyrimidine-6-thione?
The IUPAC name of 2-(3-fluoropyrrolidin-1-yl)-1H-pyrimidine-6-thione (CID 123313445) is 2-(3-fluoropyrrolidin-1-yl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-(3-fluoropyrrolidin-1-yl)-1H-pyrimidine-6-thione?
The canonical SMILES for 2-(3-fluoropyrrolidin-1-yl)-1H-pyrimidine-6-thione is FC1CCN(c2nccc(=S)[nH]2)C1.
What is the InChIKey of 2-(3-fluoropyrrolidin-1-yl)-1H-pyrimidine-6-thione?
The InChIKey is PIFOSRWUGZNZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10FN3S/c9-6-2-4-12(5-6)8-10-3-1-7(13)11-8/h1,3,6H,2,4-5H2,(H,10,11,13).
What are the key properties of 2-(3-fluoropyrrolidin-1-yl)-1H-pyrimidine-6-thione?
2-(3-fluoropyrrolidin-1-yl)-1H-pyrimidine-6-thione has a molecular weight of 199.25 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoropyrrolidin-1-yl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 123313445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).