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

C14H13F3N2S — CID 106514662

IUPAC5-propan-2-yl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
SMILESCC(C)c1c(-c2ccc(C(F)(F)F)cc2)[nH]cnc1=S
InChIInChI=1S/C14H13F3N2S/c1-8(2)11-12(18-7-19-13(11)20)9-3-5-10(6-4-9)14(15,16)17/h3-8H,1-2H3,(H,18,19,20)
InChIKeyJFSOVEUTNKNYJA-UHFFFAOYSA-N
MW298.33 g/mol
LogP4.95
Rot. Bonds2

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

5-propan-2-yl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione (PubChem CID 106514662) has the molecular formula C14H13F3N2S and a molecular weight of 298.33 g/mol. Its IUPAC name is 5-propan-2-yl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-propan-2-yl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
PubChem CID106514662
Molecular FormulaC14H13F3N2S
Molecular Weight298.33 g/mol
Exact Mass298.08
IUPAC Name5-propan-2-yl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
SMILESCC(C)c1c(-c2ccc(C(F)(F)F)cc2)[nH]cnc1=S
InChIInChI=1S/C14H13F3N2S/c1-8(2)11-12(18-7-19-13(11)20)9-3-5-10(6-4-9)14(15,16)17/h3-8H,1-2H3,(H,18,19,20)
InChIKeyJFSOVEUTNKNYJA-UHFFFAOYSA-N
XLogP4.95
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 ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methoxy-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106514628
5-ethyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106514616
5-propan-2-yl-6-(2,4,5-trimethylphenyl)-1H-pyrimidine-4-thione
CID 106518441
2,5-dimethyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106514661
6-(5-chloro-2-methoxyphenyl)-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106514766
2-[4-[3-propan-2-yl-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid
CID 91169671
6-[4-(difluoromethylsulfanyl)phenyl]-5-methoxy-1H-pyrimidine-4-thione
CID 106515020
6-[4-(trifluoromethyl)phenyl]-7H-purine
CID 154460741
1-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzene
CID 59630308
1-fluoro-3-propan-2-yl-2-[4-(trifluoromethyl)phenyl]benzene
CID 54565762
7-methyl-6-propan-2-yl-5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-4-amine
CID 19257080
tri(propan-2-yloxy)-[4-[4-(trifluoromethyl)phenyl]phenyl]silane
CID 90171331

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione?
The IUPAC name of 5-propan-2-yl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione (CID 106514662) is 5-propan-2-yl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-propan-2-yl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 5-propan-2-yl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione is CC(C)c1c(-c2ccc(C(F)(F)F)cc2)[nH]cnc1=S.
What is the InChIKey of 5-propan-2-yl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione?
The InChIKey is JFSOVEUTNKNYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2S/c1-8(2)11-12(18-7-19-13(11)20)9-3-5-10(6-4-9)14(15,16)17/h3-8H,1-2H3,(H,18,19,20).
What are the key properties of 5-propan-2-yl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione?
5-propan-2-yl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione has a molecular weight of 298.33 g/mol, XLogP of 4.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106514662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).