4-(2-piperidin-1-ylethoxy)-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2-thione

C18H20F3N3OS — CID 141166932

IUPAC4-(2-piperidin-1-ylethoxy)-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2-thione
SMILESFC(F)(F)c1cccc(-c2cc(OCCN3CCCCC3)nc(=S)[nH]2)c1
InChIInChI=1S/C18H20F3N3OS/c19-18(20,21)14-6-4-5-13(11-14)15-12-16(23-17(26)22-15)25-10-9-24-7-2-1-3-8-24/h4-6,11-12H,1-3,7-10H2,(H,22,23,26)
InChIKeySAZODVRCNUBPFG-UHFFFAOYSA-N
MW383.44 g/mol
LogP4.69
Rot. Bonds5

About 4-(2-piperidin-1-ylethoxy)-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2-thione

4-(2-piperidin-1-ylethoxy)-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2-thione (PubChem CID 141166932) has the molecular formula C18H20F3N3OS and a molecular weight of 383.44 g/mol. Its IUPAC name is 4-(2-piperidin-1-ylethoxy)-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name4-(2-piperidin-1-ylethoxy)-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2-thione
PubChem CID141166932
Molecular FormulaC18H20F3N3OS
Molecular Weight383.44 g/mol
Exact Mass383.13
IUPAC Name4-(2-piperidin-1-ylethoxy)-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2-thione
SMILESFC(F)(F)c1cccc(-c2cc(OCCN3CCCCC3)nc(=S)[nH]2)c1
InChIInChI=1S/C18H20F3N3OS/c19-18(20,21)14-6-4-5-13(11-14)15-12-16(23-17(26)22-15)25-10-9-24-7-2-1-3-8-24/h4-6,11-12H,1-3,7-10H2,(H,22,23,26)
InChIKeySAZODVRCNUBPFG-UHFFFAOYSA-N
XLogP4.69
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]morpholine-4-carbothioamide
CID 57285692

Frequently Asked Questions

What is the IUPAC name of 4-(2-piperidin-1-ylethoxy)-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2-thione?
The IUPAC name of 4-(2-piperidin-1-ylethoxy)-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2-thione (CID 141166932) is 4-(2-piperidin-1-ylethoxy)-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2-thione.
What is the SMILES notation for 4-(2-piperidin-1-ylethoxy)-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2-thione?
The canonical SMILES for 4-(2-piperidin-1-ylethoxy)-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2-thione is FC(F)(F)c1cccc(-c2cc(OCCN3CCCCC3)nc(=S)[nH]2)c1.
What is the InChIKey of 4-(2-piperidin-1-ylethoxy)-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2-thione?
The InChIKey is SAZODVRCNUBPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3OS/c19-18(20,21)14-6-4-5-13(11-14)15-12-16(23-17(26)22-15)25-10-9-24-7-2-1-3-8-24/h4-6,11-12H,1-3,7-10H2,(H,22,23,26).
What are the key properties of 4-(2-piperidin-1-ylethoxy)-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2-thione?
4-(2-piperidin-1-ylethoxy)-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2-thione has a molecular weight of 383.44 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-piperidin-1-ylethoxy)-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2-thione is sourced from PubChem (CID 141166932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).