5-methyl-2-propan-2-yl-6-(2,3,4-trifluorophenyl)-1H-pyrimidine-4-thione

C14H13F3N2S — CID 106517645

IUPAC5-methyl-2-propan-2-yl-6-(2,3,4-trifluorophenyl)-1H-pyrimidine-4-thione
SMILESCc1c(-c2ccc(F)c(F)c2F)[nH]c(C(C)C)nc1=S
InChIInChI=1S/C14H13F3N2S/c1-6(2)13-18-12(7(3)14(20)19-13)8-4-5-9(15)11(17)10(8)16/h4-6H,1-3H3,(H,18,19,20)
InChIKeyJKYQCXZLGLRDRW-UHFFFAOYSA-N
MW298.33 g/mol
LogP4.66
Rot. Bonds2

About 5-methyl-2-propan-2-yl-6-(2,3,4-trifluorophenyl)-1H-pyrimidine-4-thione

5-methyl-2-propan-2-yl-6-(2,3,4-trifluorophenyl)-1H-pyrimidine-4-thione (PubChem CID 106517645) has the molecular formula C14H13F3N2S and a molecular weight of 298.33 g/mol. Its IUPAC name is 5-methyl-2-propan-2-yl-6-(2,3,4-trifluorophenyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-methyl-2-propan-2-yl-6-(2,3,4-trifluorophenyl)-1H-pyrimidine-4-thione
PubChem CID106517645
Molecular FormulaC14H13F3N2S
Molecular Weight298.33 g/mol
Exact Mass298.08
IUPAC Name5-methyl-2-propan-2-yl-6-(2,3,4-trifluorophenyl)-1H-pyrimidine-4-thione
SMILESCc1c(-c2ccc(F)c(F)c2F)[nH]c(C(C)C)nc1=S
InChIInChI=1S/C14H13F3N2S/c1-6(2)13-18-12(7(3)14(20)19-13)8-4-5-9(15)11(17)10(8)16/h4-6H,1-3H3,(H,18,19,20)
InChIKeyJKYQCXZLGLRDRW-UHFFFAOYSA-N
XLogP4.66
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-(4-fluoro-3-methylphenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 106515067
6-(3-chloro-4-fluorophenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 106521028
6-(2-chlorophenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 106515442
5-methyl-2-propan-2-yl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106516763
6-(5-fluoro-2-methoxyphenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 106518318
6-(4-ethylphenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 106516375
5-methyl-2-propan-2-yl-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-4-thione
CID 106519290
5-methyl-2-propan-2-yl-6-pyridin-2-yl-1H-pyrimidine-4-thione
CID 106517774
5-methyl-2-propan-2-yl-6-thiophen-3-yl-1H-pyrimidine-4-thione
CID 106518446
6-(2,3-difluorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
CID 106518243
6-(2,3-difluorophenyl)-2-propan-2-yl-1H-pyrimidine-4-thione
CID 106518199
6-(2-fluoro-3-methoxyphenyl)-2,5-dimethyl-1H-pyrimidine-4-thione
CID 106520559

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-propan-2-yl-6-(2,3,4-trifluorophenyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-methyl-2-propan-2-yl-6-(2,3,4-trifluorophenyl)-1H-pyrimidine-4-thione (CID 106517645) is 5-methyl-2-propan-2-yl-6-(2,3,4-trifluorophenyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-methyl-2-propan-2-yl-6-(2,3,4-trifluorophenyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-methyl-2-propan-2-yl-6-(2,3,4-trifluorophenyl)-1H-pyrimidine-4-thione is Cc1c(-c2ccc(F)c(F)c2F)[nH]c(C(C)C)nc1=S.
What is the InChIKey of 5-methyl-2-propan-2-yl-6-(2,3,4-trifluorophenyl)-1H-pyrimidine-4-thione?
The InChIKey is JKYQCXZLGLRDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2S/c1-6(2)13-18-12(7(3)14(20)19-13)8-4-5-9(15)11(17)10(8)16/h4-6H,1-3H3,(H,18,19,20).
What are the key properties of 5-methyl-2-propan-2-yl-6-(2,3,4-trifluorophenyl)-1H-pyrimidine-4-thione?
5-methyl-2-propan-2-yl-6-(2,3,4-trifluorophenyl)-1H-pyrimidine-4-thione has a molecular weight of 298.33 g/mol, XLogP of 4.66, 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-(2,3,4-trifluorophenyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106517645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).