6-(1,1-difluoroethyl)-1H-pyrimidine-2-thione

C6H6F2N2S — CID 170220650

IUPAC6-(1,1-difluoroethyl)-1H-pyrimidine-2-thione
SMILESCC(F)(F)c1ccnc(=S)[nH]1
InChIInChI=1S/C6H6F2N2S/c1-6(7,8)4-2-3-9-5(11)10-4/h2-3H,1H3,(H,9,10,11)
InChIKeyIPMFTMBIUWKOLG-UHFFFAOYSA-N
MW176.19 g/mol
LogP2.25
Rot. Bonds1

About 6-(1,1-difluoroethyl)-1H-pyrimidine-2-thione

6-(1,1-difluoroethyl)-1H-pyrimidine-2-thione (PubChem CID 170220650) has the molecular formula C6H6F2N2S and a molecular weight of 176.19 g/mol. Its IUPAC name is 6-(1,1-difluoroethyl)-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-(1,1-difluoroethyl)-1H-pyrimidine-2-thione
PubChem CID170220650
Molecular FormulaC6H6F2N2S
Molecular Weight176.19 g/mol
Exact Mass176.02
IUPAC Name6-(1,1-difluoroethyl)-1H-pyrimidine-2-thione
SMILESCC(F)(F)c1ccnc(=S)[nH]1
InChIInChI=1S/C6H6F2N2S/c1-6(7,8)4-2-3-9-5(11)10-4/h2-3H,1H3,(H,9,10,11)
InChIKeyIPMFTMBIUWKOLG-UHFFFAOYSA-N
XLogP2.25
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 52.25
H-Bond Donors ≤ 51
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 6-(1,1-difluoroethyl)-1H-pyrimidine-2-thione?
The IUPAC name of 6-(1,1-difluoroethyl)-1H-pyrimidine-2-thione (CID 170220650) is 6-(1,1-difluoroethyl)-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-(1,1-difluoroethyl)-1H-pyrimidine-2-thione?
The canonical SMILES for 6-(1,1-difluoroethyl)-1H-pyrimidine-2-thione is CC(F)(F)c1ccnc(=S)[nH]1.
What is the InChIKey of 6-(1,1-difluoroethyl)-1H-pyrimidine-2-thione?
The InChIKey is IPMFTMBIUWKOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2N2S/c1-6(7,8)4-2-3-9-5(11)10-4/h2-3H,1H3,(H,9,10,11).
What are the key properties of 6-(1,1-difluoroethyl)-1H-pyrimidine-2-thione?
6-(1,1-difluoroethyl)-1H-pyrimidine-2-thione has a molecular weight of 176.19 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-difluoroethyl)-1H-pyrimidine-2-thione is sourced from PubChem (CID 170220650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).