4-(3-methylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione

C12H9F3N2S — CID 91927055

IUPAC4-(3-methylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
SMILESCc1cccc(-c2cc(C(F)(F)F)[nH]c(=S)n2)c1
InChIInChI=1S/C12H9F3N2S/c1-7-3-2-4-8(5-7)9-6-10(12(13,14)15)17-11(18)16-9/h2-6H,1H3,(H,16,17,18)
InChIKeyRVVIAHODWXEQCF-UHFFFAOYSA-N
MW270.28 g/mol
LogP4.13
Rot. Bonds1

About 4-(3-methylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione

4-(3-methylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione (PubChem CID 91927055) has the molecular formula C12H9F3N2S and a molecular weight of 270.28 g/mol. Its IUPAC name is 4-(3-methylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name4-(3-methylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
PubChem CID91927055
Molecular FormulaC12H9F3N2S
Molecular Weight270.28 g/mol
Exact Mass270.04
IUPAC Name4-(3-methylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
SMILESCc1cccc(-c2cc(C(F)(F)F)[nH]c(=S)n2)c1
InChIInChI=1S/C12H9F3N2S/c1-7-3-2-4-8(5-7)9-6-10(12(13,14)15)17-11(18)16-9/h2-6H,1H3,(H,16,17,18)
InChIKeyRVVIAHODWXEQCF-UHFFFAOYSA-N
XLogP4.13
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(3-methylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione?
The IUPAC name of 4-(3-methylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione (CID 91927055) is 4-(3-methylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione.
What is the SMILES notation for 4-(3-methylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione?
The canonical SMILES for 4-(3-methylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione is Cc1cccc(-c2cc(C(F)(F)F)[nH]c(=S)n2)c1.
What is the InChIKey of 4-(3-methylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione?
The InChIKey is RVVIAHODWXEQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2S/c1-7-3-2-4-8(5-7)9-6-10(12(13,14)15)17-11(18)16-9/h2-6H,1H3,(H,16,17,18).
What are the key properties of 4-(3-methylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione?
4-(3-methylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione has a molecular weight of 270.28 g/mol, XLogP of 4.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione is sourced from PubChem (CID 91927055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).