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

C14H18N2S — CID 106476392

IUPAC2-(1-adamantyl)-1H-pyrimidine-6-thione
SMILESS=c1ccnc(C23CC4CC(CC(C4)C2)C3)[nH]1
InChIInChI=1S/C14H18N2S/c17-12-1-2-15-13(16-12)14-6-9-3-10(7-14)5-11(4-9)8-14/h1-2,9-11H,3-8H2,(H,15,16,17)
InChIKeyGITGCQABLPTNKX-UHFFFAOYSA-N
MW246.38 g/mol
LogP3.61
Rot. Bonds1

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

2-(1-adamantyl)-1H-pyrimidine-6-thione (PubChem CID 106476392) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 2-(1-adamantyl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(1-adamantyl)-1H-pyrimidine-6-thione
PubChem CID106476392
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name2-(1-adamantyl)-1H-pyrimidine-6-thione
SMILESS=c1ccnc(C23CC4CC(CC(C4)C2)C3)[nH]1
InChIInChI=1S/C14H18N2S/c17-12-1-2-15-13(16-12)14-6-9-3-10(7-14)5-11(4-9)8-14/h1-2,9-11H,3-8H2,(H,15,16,17)
InChIKeyGITGCQABLPTNKX-UHFFFAOYSA-N
XLogP3.61
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(1-adamantyl)-1H-pyrimidine-6-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1H-pyrimidine-6-thione?
The IUPAC name of 2-(1-adamantyl)-1H-pyrimidine-6-thione (CID 106476392) is 2-(1-adamantyl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-(1-adamantyl)-1H-pyrimidine-6-thione?
The canonical SMILES for 2-(1-adamantyl)-1H-pyrimidine-6-thione is S=c1ccnc(C23CC4CC(CC(C4)C2)C3)[nH]1.
What is the InChIKey of 2-(1-adamantyl)-1H-pyrimidine-6-thione?
The InChIKey is GITGCQABLPTNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S/c17-12-1-2-15-13(16-12)14-6-9-3-10(7-14)5-11(4-9)8-14/h1-2,9-11H,3-8H2,(H,15,16,17).
What are the key properties of 2-(1-adamantyl)-1H-pyrimidine-6-thione?
2-(1-adamantyl)-1H-pyrimidine-6-thione has a molecular weight of 246.38 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).