2-(1-adamantyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione

C16H20N2S2 — CID 106481615

IUPAC2-(1-adamantyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESS=c1nc(C23CC4CC(CC(C4)C2)C3)[nH]c2c1CSC2
InChIInChI=1S/C16H20N2S2/c19-14-12-7-20-8-13(12)17-15(18-14)16-4-9-1-10(5-16)3-11(2-9)6-16/h9-11H,1-8H2,(H,17,18,19)
InChIKeyXOIFXGCUTDYMLP-UHFFFAOYSA-N
MW304.48 g/mol
LogP4.35
Rot. Bonds1

About 2-(1-adamantyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione

2-(1-adamantyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (PubChem CID 106481615) has the molecular formula C16H20N2S2 and a molecular weight of 304.48 g/mol. Its IUPAC name is 2-(1-adamantyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1-adamantyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
PubChem CID106481615
Molecular FormulaC16H20N2S2
Molecular Weight304.48 g/mol
Exact Mass304.11
IUPAC Name2-(1-adamantyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESS=c1nc(C23CC4CC(CC(C4)C2)C3)[nH]c2c1CSC2
InChIInChI=1S/C16H20N2S2/c19-14-12-7-20-8-13(12)17-15(18-14)16-4-9-1-10(5-16)3-11(2-9)6-16/h9-11H,1-8H2,(H,17,18,19)
InChIKeyXOIFXGCUTDYMLP-UHFFFAOYSA-N
XLogP4.35
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 54.35
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 2-(1-adamantyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The IUPAC name of 2-(1-adamantyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (CID 106481615) is 2-(1-adamantyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(1-adamantyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The canonical SMILES for 2-(1-adamantyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is S=c1nc(C23CC4CC(CC(C4)C2)C3)[nH]c2c1CSC2.
What is the InChIKey of 2-(1-adamantyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The InChIKey is XOIFXGCUTDYMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2S2/c19-14-12-7-20-8-13(12)17-15(18-14)16-4-9-1-10(5-16)3-11(2-9)6-16/h9-11H,1-8H2,(H,17,18,19).
What are the key properties of 2-(1-adamantyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
2-(1-adamantyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione has a molecular weight of 304.48 g/mol, XLogP of 4.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is sourced from PubChem (CID 106481615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).