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

C14H17N3S — CID 106481332

IUPAC6-(2-methylpropyl)-2-(4-methyl-3-pyridinyl)-1H-pyrimidine-4-thione
SMILESCc1ccncc1-c1nc(=S)cc(CC(C)C)[nH]1
InChIInChI=1S/C14H17N3S/c1-9(2)6-11-7-13(18)17-14(16-11)12-8-15-5-4-10(12)3/h4-5,7-9H,6H2,1-3H3,(H,16,17,18)
InChIKeyLIOQLLLKPDXTSW-UHFFFAOYSA-N
MW259.38 g/mol
LogP3.71
Rot. Bonds3

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

6-(2-methylpropyl)-2-(4-methyl-3-pyridinyl)-1H-pyrimidine-4-thione (PubChem CID 106481332) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 6-(2-methylpropyl)-2-(4-methyl-3-pyridinyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(2-methylpropyl)-2-(4-methyl-3-pyridinyl)-1H-pyrimidine-4-thione
PubChem CID106481332
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name6-(2-methylpropyl)-2-(4-methyl-3-pyridinyl)-1H-pyrimidine-4-thione
SMILESCc1ccncc1-c1nc(=S)cc(CC(C)C)[nH]1
InChIInChI=1S/C14H17N3S/c1-9(2)6-11-7-13(18)17-14(16-11)12-8-15-5-4-10(12)3/h4-5,7-9H,6H2,1-3H3,(H,16,17,18)
InChIKeyLIOQLLLKPDXTSW-UHFFFAOYSA-N
XLogP3.71
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 53.71
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-(2-methylpropyl)-2-(4-methyl-3-pyridinyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(2-methylpropyl)-2-(4-methyl-3-pyridinyl)-1H-pyrimidine-4-thione (CID 106481332) is 6-(2-methylpropyl)-2-(4-methyl-3-pyridinyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(2-methylpropyl)-2-(4-methyl-3-pyridinyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(2-methylpropyl)-2-(4-methyl-3-pyridinyl)-1H-pyrimidine-4-thione is Cc1ccncc1-c1nc(=S)cc(CC(C)C)[nH]1.
What is the InChIKey of 6-(2-methylpropyl)-2-(4-methyl-3-pyridinyl)-1H-pyrimidine-4-thione?
The InChIKey is LIOQLLLKPDXTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-9(2)6-11-7-13(18)17-14(16-11)12-8-15-5-4-10(12)3/h4-5,7-9H,6H2,1-3H3,(H,16,17,18).
What are the key properties of 6-(2-methylpropyl)-2-(4-methyl-3-pyridinyl)-1H-pyrimidine-4-thione?
6-(2-methylpropyl)-2-(4-methyl-3-pyridinyl)-1H-pyrimidine-4-thione has a molecular weight of 259.38 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylpropyl)-2-(4-methyl-3-pyridinyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106481332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).