5-methoxy-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione

C12H9F3N2OS — CID 106514628

IUPAC5-methoxy-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
SMILESCOc1c(-c2ccc(C(F)(F)F)cc2)[nH]cnc1=S
InChIInChI=1S/C12H9F3N2OS/c1-18-10-9(16-6-17-11(10)19)7-2-4-8(5-3-7)12(13,14)15/h2-6H,1H3,(H,16,17,19)
InChIKeyBFUMLIOGYYZKLP-UHFFFAOYSA-N
MW286.28 g/mol
LogP3.83
Rot. Bonds2

About 5-methoxy-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione

5-methoxy-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione (PubChem CID 106514628) has the molecular formula C12H9F3N2OS and a molecular weight of 286.28 g/mol. Its IUPAC name is 5-methoxy-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-methoxy-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
PubChem CID106514628
Molecular FormulaC12H9F3N2OS
Molecular Weight286.28 g/mol
Exact Mass286.04
IUPAC Name5-methoxy-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
SMILESCOc1c(-c2ccc(C(F)(F)F)cc2)[nH]cnc1=S
InChIInChI=1S/C12H9F3N2OS/c1-18-10-9(16-6-17-11(10)19)7-2-4-8(5-3-7)12(13,14)15/h2-6H,1H3,(H,16,17,19)
InChIKeyBFUMLIOGYYZKLP-UHFFFAOYSA-N
XLogP3.83
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-propan-2-yl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106514662
5-ethyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106514616
6-[4-(difluoromethylsulfanyl)phenyl]-5-methoxy-1H-pyrimidine-4-thione
CID 106515020
6-(3-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidine-4-thione
CID 107362481
2,5-dimethyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106514661
5-methoxy-6-(3-methoxy-2-pyridinyl)-1H-pyrimidine-4-thione
CID 114055039
5-methoxy-6-(4-methoxy-2-methylphenyl)-1H-pyrimidine-4-thione
CID 106518594
5-methoxy-6-(5-propoxy-3-pyridinyl)-1H-pyrimidine-4-thione
CID 106520720
5-methoxy-6-(2-propoxyphenyl)-1H-pyrimidine-4-thione
CID 106521547
trimethoxy-[4-[4-(trifluoromethyl)phenyl]phenyl]silane
CID 90172461
4-methoxy-5-[4-(trifluoromethyl)phenyl]pyrimidine
CID 155969730
4-(4-tert-butylphenyl)-5-methoxy-1H-pyrimidin-6-one
CID 136692477

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione?
The IUPAC name of 5-methoxy-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione (CID 106514628) is 5-methoxy-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-methoxy-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 5-methoxy-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione is COc1c(-c2ccc(C(F)(F)F)cc2)[nH]cnc1=S.
What is the InChIKey of 5-methoxy-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione?
The InChIKey is BFUMLIOGYYZKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2OS/c1-18-10-9(16-6-17-11(10)19)7-2-4-8(5-3-7)12(13,14)15/h2-6H,1H3,(H,16,17,19).
What are the key properties of 5-methoxy-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione?
5-methoxy-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione has a molecular weight of 286.28 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106514628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).