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

C16H22N2S — CID 106476139

IUPAC2-(1-adamantyl)-6-ethyl-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(C23CC4CC(CC(C4)C2)C3)[nH]1
InChIInChI=1S/C16H22N2S/c1-2-13-6-14(19)18-15(17-13)16-7-10-3-11(8-16)5-12(4-10)9-16/h6,10-12H,2-5,7-9H2,1H3,(H,17,18,19)
InChIKeyUGJGXJXJPBFMOE-UHFFFAOYSA-N
MW274.43 g/mol
LogP4.17
Rot. Bonds2

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

2-(1-adamantyl)-6-ethyl-1H-pyrimidine-4-thione (PubChem CID 106476139) has the molecular formula C16H22N2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 2-(1-adamantyl)-6-ethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1-adamantyl)-6-ethyl-1H-pyrimidine-4-thione
PubChem CID106476139
Molecular FormulaC16H22N2S
Molecular Weight274.43 g/mol
Exact Mass274.15
IUPAC Name2-(1-adamantyl)-6-ethyl-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(C23CC4CC(CC(C4)C2)C3)[nH]1
InChIInChI=1S/C16H22N2S/c1-2-13-6-14(19)18-15(17-13)16-7-10-3-11(8-16)5-12(4-10)9-16/h6,10-12H,2-5,7-9H2,1H3,(H,17,18,19)
InChIKeyUGJGXJXJPBFMOE-UHFFFAOYSA-N
XLogP4.17
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-(1-adamantyl)-6-ethyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1-adamantyl)-6-ethyl-1H-pyrimidine-4-thione (CID 106476139) is 2-(1-adamantyl)-6-ethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1-adamantyl)-6-ethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1-adamantyl)-6-ethyl-1H-pyrimidine-4-thione is CCc1cc(=S)nc(C23CC4CC(CC(C4)C2)C3)[nH]1.
What is the InChIKey of 2-(1-adamantyl)-6-ethyl-1H-pyrimidine-4-thione?
The InChIKey is UGJGXJXJPBFMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S/c1-2-13-6-14(19)18-15(17-13)16-7-10-3-11(8-16)5-12(4-10)9-16/h6,10-12H,2-5,7-9H2,1H3,(H,17,18,19).
What are the key properties of 2-(1-adamantyl)-6-ethyl-1H-pyrimidine-4-thione?
2-(1-adamantyl)-6-ethyl-1H-pyrimidine-4-thione has a molecular weight of 274.43 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-6-ethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).