6-(1-adamantyl)-2-methyl-1H-pyrimidine-4-thione

C15H20N2S — CID 90716160

IUPAC6-(1-adamantyl)-2-methyl-1H-pyrimidine-4-thione
SMILESCc1nc(=S)cc(C23CC4CC(CC(C4)C2)C3)[nH]1
InChIInChI=1S/C15H20N2S/c1-9-16-13(5-14(18)17-9)15-6-10-2-11(7-15)4-12(3-10)8-15/h5,10-12H,2-4,6-8H2,1H3,(H,16,17,18)
InChIKeyQSEXDQMDMLLXAG-UHFFFAOYSA-N
MW260.41 g/mol
LogP3.92
Rot. Bonds1

About 6-(1-adamantyl)-2-methyl-1H-pyrimidine-4-thione

6-(1-adamantyl)-2-methyl-1H-pyrimidine-4-thione (PubChem CID 90716160) has the molecular formula C15H20N2S and a molecular weight of 260.41 g/mol. Its IUPAC name is 6-(1-adamantyl)-2-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(1-adamantyl)-2-methyl-1H-pyrimidine-4-thione
PubChem CID90716160
Molecular FormulaC15H20N2S
Molecular Weight260.41 g/mol
Exact Mass260.13
IUPAC Name6-(1-adamantyl)-2-methyl-1H-pyrimidine-4-thione
SMILESCc1nc(=S)cc(C23CC4CC(CC(C4)C2)C3)[nH]1
InChIInChI=1S/C15H20N2S/c1-9-16-13(5-14(18)17-9)15-6-10-2-11(7-15)4-12(3-10)8-15/h5,10-12H,2-4,6-8H2,1H3,(H,16,17,18)
InChIKeyQSEXDQMDMLLXAG-UHFFFAOYSA-N
XLogP3.92
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.41
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(1-adamantyl)-4-amino-1H-pyrimidine-2-thione
CID 84085712
2-(4,4-dimethylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475055
2-(1-adamantyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475122
2-(3-methylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475152
2-(4-tert-butylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475200
2-(3-ethylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475279
2-(1-adamantyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475380
2-(3,5-dimethyl-1-adamantyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475592
2-(1-adamantyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475637
2-(1-adamantyl)-6-tert-butyl-1H-pyrimidine-4-thione
CID 106475885
6-tert-butyl-2-(3-methylcyclohexyl)-1H-pyrimidine-4-thione
CID 106475913
6-tert-butyl-2-(3-ethylcyclohexyl)-1H-pyrimidine-4-thione
CID 106476036

Frequently Asked Questions

What is the IUPAC name of 6-(1-adamantyl)-2-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(1-adamantyl)-2-methyl-1H-pyrimidine-4-thione (CID 90716160) is 6-(1-adamantyl)-2-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(1-adamantyl)-2-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(1-adamantyl)-2-methyl-1H-pyrimidine-4-thione is Cc1nc(=S)cc(C23CC4CC(CC(C4)C2)C3)[nH]1.
What is the InChIKey of 6-(1-adamantyl)-2-methyl-1H-pyrimidine-4-thione?
The InChIKey is QSEXDQMDMLLXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2S/c1-9-16-13(5-14(18)17-9)15-6-10-2-11(7-15)4-12(3-10)8-15/h5,10-12H,2-4,6-8H2,1H3,(H,16,17,18).
What are the key properties of 6-(1-adamantyl)-2-methyl-1H-pyrimidine-4-thione?
6-(1-adamantyl)-2-methyl-1H-pyrimidine-4-thione has a molecular weight of 260.41 g/mol, XLogP of 3.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-adamantyl)-2-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 90716160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).