6-propyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-thione

C15H15F3N2S — CID 106475130

IUPAC6-propyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(Cc2cccc(C(F)(F)F)c2)[nH]1
InChIInChI=1S/C15H15F3N2S/c1-2-4-12-9-14(21)20-13(19-12)8-10-5-3-6-11(7-10)15(16,17)18/h3,5-7,9H,2,4,8H2,1H3,(H,19,20,21)
InChIKeyQKZWTRBBTZXFSP-UHFFFAOYSA-N
MW312.36 g/mol
LogP4.70
Rot. Bonds4

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

6-propyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-thione (PubChem CID 106475130) has the molecular formula C15H15F3N2S and a molecular weight of 312.36 g/mol. Its IUPAC name is 6-propyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-propyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-thione
PubChem CID106475130
Molecular FormulaC15H15F3N2S
Molecular Weight312.36 g/mol
Exact Mass312.09
IUPAC Name6-propyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(Cc2cccc(C(F)(F)F)c2)[nH]1
InChIInChI=1S/C15H15F3N2S/c1-2-4-12-9-14(21)20-13(19-12)8-10-5-3-6-11(7-10)15(16,17)18/h3,5-7,9H,2,4,8H2,1H3,(H,19,20,21)
InChIKeyQKZWTRBBTZXFSP-UHFFFAOYSA-N
XLogP4.70
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 54.70
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-propyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-thione?
The IUPAC name of 6-propyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-thione (CID 106475130) is 6-propyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-propyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 6-propyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-thione is CCCc1cc(=S)nc(Cc2cccc(C(F)(F)F)c2)[nH]1.
What is the InChIKey of 6-propyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-thione?
The InChIKey is QKZWTRBBTZXFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2S/c1-2-4-12-9-14(21)20-13(19-12)8-10-5-3-6-11(7-10)15(16,17)18/h3,5-7,9H,2,4,8H2,1H3,(H,19,20,21).
What are the key properties of 6-propyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-thione?
6-propyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-thione has a molecular weight of 312.36 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).