6-(5-methyl-3-pyridinyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione

C11H8F3N3S — CID 106776967

IUPAC6-(5-methyl-3-pyridinyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione
SMILESCc1cncc(-c2cc(=S)nc(C(F)(F)F)[nH]2)c1
InChIInChI=1S/C11H8F3N3S/c1-6-2-7(5-15-4-6)8-3-9(18)17-10(16-8)11(12,13)14/h2-5H,1H3,(H,16,17,18)
InChIKeyJWFVOSJYAWZMRE-UHFFFAOYSA-N
MW271.27 g/mol
LogP3.53
Rot. Bonds1

About 6-(5-methyl-3-pyridinyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione

6-(5-methyl-3-pyridinyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione (PubChem CID 106776967) has the molecular formula C11H8F3N3S and a molecular weight of 271.27 g/mol. Its IUPAC name is 6-(5-methyl-3-pyridinyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(5-methyl-3-pyridinyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione
PubChem CID106776967
Molecular FormulaC11H8F3N3S
Molecular Weight271.27 g/mol
Exact Mass271.04
IUPAC Name6-(5-methyl-3-pyridinyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione
SMILESCc1cncc(-c2cc(=S)nc(C(F)(F)F)[nH]2)c1
InChIInChI=1S/C11H8F3N3S/c1-6-2-7(5-15-4-6)8-3-9(18)17-10(16-8)11(12,13)14/h2-5H,1H3,(H,16,17,18)
InChIKeyJWFVOSJYAWZMRE-UHFFFAOYSA-N
XLogP3.53
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(5-methyl-3-pyridinyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(5-methyl-3-pyridinyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione (CID 106776967) is 6-(5-methyl-3-pyridinyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(5-methyl-3-pyridinyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(5-methyl-3-pyridinyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione is Cc1cncc(-c2cc(=S)nc(C(F)(F)F)[nH]2)c1.
What is the InChIKey of 6-(5-methyl-3-pyridinyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione?
The InChIKey is JWFVOSJYAWZMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3S/c1-6-2-7(5-15-4-6)8-3-9(18)17-10(16-8)11(12,13)14/h2-5H,1H3,(H,16,17,18).
What are the key properties of 6-(5-methyl-3-pyridinyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione?
6-(5-methyl-3-pyridinyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione has a molecular weight of 271.27 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methyl-3-pyridinyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106776967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).