1-methyl-5-[3-(trifluoromethyl)phenyl]pyrimidine-4-thione

C12H9F3N2S — CID 21448519

IUPAC1-methyl-5-[3-(trifluoromethyl)phenyl]pyrimidine-4-thione
SMILESCn1cnc(=S)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C12H9F3N2S/c1-17-6-10(11(18)16-7-17)8-3-2-4-9(5-8)12(13,14)15/h2-7H,1H3
InChIKeyBYELOCUDZTVJAF-UHFFFAOYSA-N
MW270.28 g/mol
LogP3.84
Rot. Bonds1

About 1-methyl-5-[3-(trifluoromethyl)phenyl]pyrimidine-4-thione

1-methyl-5-[3-(trifluoromethyl)phenyl]pyrimidine-4-thione (PubChem CID 21448519) has the molecular formula C12H9F3N2S and a molecular weight of 270.28 g/mol. Its IUPAC name is 1-methyl-5-[3-(trifluoromethyl)phenyl]pyrimidine-4-thione.

Molecular Properties

Compound Name1-methyl-5-[3-(trifluoromethyl)phenyl]pyrimidine-4-thione
PubChem CID21448519
Molecular FormulaC12H9F3N2S
Molecular Weight270.28 g/mol
Exact Mass270.04
IUPAC Name1-methyl-5-[3-(trifluoromethyl)phenyl]pyrimidine-4-thione
SMILESCn1cnc(=S)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C12H9F3N2S/c1-17-6-10(11(18)16-7-17)8-3-2-4-9(5-8)12(13,14)15/h2-7H,1H3
InChIKeyBYELOCUDZTVJAF-UHFFFAOYSA-N
XLogP3.84
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-methyl-5-[3-(trifluoromethyl)phenyl]pyrimidine-4-thione?
The IUPAC name of 1-methyl-5-[3-(trifluoromethyl)phenyl]pyrimidine-4-thione (CID 21448519) is 1-methyl-5-[3-(trifluoromethyl)phenyl]pyrimidine-4-thione.
What is the SMILES notation for 1-methyl-5-[3-(trifluoromethyl)phenyl]pyrimidine-4-thione?
The canonical SMILES for 1-methyl-5-[3-(trifluoromethyl)phenyl]pyrimidine-4-thione is Cn1cnc(=S)c(-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-methyl-5-[3-(trifluoromethyl)phenyl]pyrimidine-4-thione?
The InChIKey is BYELOCUDZTVJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2S/c1-17-6-10(11(18)16-7-17)8-3-2-4-9(5-8)12(13,14)15/h2-7H,1H3.
What are the key properties of 1-methyl-5-[3-(trifluoromethyl)phenyl]pyrimidine-4-thione?
1-methyl-5-[3-(trifluoromethyl)phenyl]pyrimidine-4-thione has a molecular weight of 270.28 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[3-(trifluoromethyl)phenyl]pyrimidine-4-thione is sourced from PubChem (CID 21448519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).