5-methyl-2-propan-2-yl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione

C15H15F3N2S — CID 106516763

IUPAC5-methyl-2-propan-2-yl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
SMILESCc1c(-c2ccccc2C(F)(F)F)[nH]c(C(C)C)nc1=S
InChIInChI=1S/C15H15F3N2S/c1-8(2)13-19-12(9(3)14(21)20-13)10-6-4-5-7-11(10)15(16,17)18/h4-8H,1-3H3,(H,19,20,21)
InChIKeyONWSOBMAGUGUJO-UHFFFAOYSA-N
MW312.36 g/mol
LogP5.26
Rot. Bonds2

About 5-methyl-2-propan-2-yl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione

5-methyl-2-propan-2-yl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione (PubChem CID 106516763) has the molecular formula C15H15F3N2S and a molecular weight of 312.36 g/mol. Its IUPAC name is 5-methyl-2-propan-2-yl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-methyl-2-propan-2-yl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
PubChem CID106516763
Molecular FormulaC15H15F3N2S
Molecular Weight312.36 g/mol
Exact Mass312.09
IUPAC Name5-methyl-2-propan-2-yl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
SMILESCc1c(-c2ccccc2C(F)(F)F)[nH]c(C(C)C)nc1=S
InChIInChI=1S/C15H15F3N2S/c1-8(2)13-19-12(9(3)14(21)20-13)10-6-4-5-7-11(10)15(16,17)18/h4-8H,1-3H3,(H,19,20,21)
InChIKeyONWSOBMAGUGUJO-UHFFFAOYSA-N
XLogP5.26
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.36
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106516812
6-(2-chlorophenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 106515442
2-cyclopropyl-5-methyl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106516796
5-methyl-2-propan-2-yl-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-4-thione
CID 106519290
5-methyl-2-propan-2-yl-6-(2,3,4-trifluorophenyl)-1H-pyrimidine-4-thione
CID 106517645
5-methyl-2-propan-2-yl-6-pyridin-2-yl-1H-pyrimidine-4-thione
CID 106517774
6-(5-fluoro-2-methoxyphenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 106518318
6-(3-chloro-4-fluorophenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 106521028
6-(4-fluoro-3-methylphenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 106515067
2,5-dimethyl-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione
CID 106522562
5-methyl-2-propan-2-yl-6-thiophen-3-yl-1H-pyrimidine-4-thione
CID 106518446
4,6-dichloro-5-propan-2-yl-2-[2-(trifluoromethyl)phenyl]pyrimidine
CID 63612354

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-propan-2-yl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione?
The IUPAC name of 5-methyl-2-propan-2-yl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione (CID 106516763) is 5-methyl-2-propan-2-yl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-methyl-2-propan-2-yl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 5-methyl-2-propan-2-yl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione is Cc1c(-c2ccccc2C(F)(F)F)[nH]c(C(C)C)nc1=S.
What is the InChIKey of 5-methyl-2-propan-2-yl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione?
The InChIKey is ONWSOBMAGUGUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2S/c1-8(2)13-19-12(9(3)14(21)20-13)10-6-4-5-7-11(10)15(16,17)18/h4-8H,1-3H3,(H,19,20,21).
What are the key properties of 5-methyl-2-propan-2-yl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione?
5-methyl-2-propan-2-yl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione has a molecular weight of 312.36 g/mol, XLogP of 5.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-propan-2-yl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106516763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).