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

C14H13F3N2S — CID 106475186

IUPAC6-propyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(-c2cccc(C(F)(F)F)c2)[nH]1
InChIInChI=1S/C14H13F3N2S/c1-2-4-11-8-12(20)19-13(18-11)9-5-3-6-10(7-9)14(15,16)17/h3,5-8H,2,4H2,1H3,(H,18,19,20)
InChIKeyASCWCRAITVDNMF-UHFFFAOYSA-N
MW298.33 g/mol
LogP4.78
Rot. Bonds3

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

6-propyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione (PubChem CID 106475186) has the molecular formula C14H13F3N2S and a molecular weight of 298.33 g/mol. Its IUPAC name is 6-propyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-propyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
PubChem CID106475186
Molecular FormulaC14H13F3N2S
Molecular Weight298.33 g/mol
Exact Mass298.08
IUPAC Name6-propyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(-c2cccc(C(F)(F)F)c2)[nH]1
InChIInChI=1S/C14H13F3N2S/c1-2-4-11-8-12(20)19-13(18-11)9-5-3-6-10(7-9)14(15,16)17/h3,5-8H,2,4H2,1H3,(H,18,19,20)
InChIKeyASCWCRAITVDNMF-UHFFFAOYSA-N
XLogP4.78
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 54.78
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]-1H-pyrimidine-4-thione?
The IUPAC name of 6-propyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione (CID 106475186) is 6-propyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-propyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 6-propyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione is CCCc1cc(=S)nc(-c2cccc(C(F)(F)F)c2)[nH]1.
What is the InChIKey of 6-propyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione?
The InChIKey is ASCWCRAITVDNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2S/c1-2-4-11-8-12(20)19-13(18-11)9-5-3-6-10(7-9)14(15,16)17/h3,5-8H,2,4H2,1H3,(H,18,19,20).
What are the key properties of 6-propyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione?
6-propyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione has a molecular weight of 298.33 g/mol, XLogP of 4.78, 3 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]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).