2-(3,5-dimethyl-1-adamantyl)-1H-pyrimidine-6-thione

C16H22N2S — CID 106476345

IUPAC2-(3,5-dimethyl-1-adamantyl)-1H-pyrimidine-6-thione
SMILESCC12CC3CC(C)(C1)CC(c1nccc(=S)[nH]1)(C3)C2
InChIInChI=1S/C16H22N2S/c1-14-5-11-6-15(2,8-14)10-16(7-11,9-14)13-17-4-3-12(19)18-13/h3-4,11H,5-10H2,1-2H3,(H,17,18,19)
InChIKeyWKBFPELGWBKTFD-UHFFFAOYSA-N
MW274.43 g/mol
LogP4.39
Rot. Bonds1

About 2-(3,5-dimethyl-1-adamantyl)-1H-pyrimidine-6-thione

2-(3,5-dimethyl-1-adamantyl)-1H-pyrimidine-6-thione (PubChem CID 106476345) has the molecular formula C16H22N2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1-adamantyl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(3,5-dimethyl-1-adamantyl)-1H-pyrimidine-6-thione
PubChem CID106476345
Molecular FormulaC16H22N2S
Molecular Weight274.43 g/mol
Exact Mass274.15
IUPAC Name2-(3,5-dimethyl-1-adamantyl)-1H-pyrimidine-6-thione
SMILESCC12CC3CC(C)(C1)CC(c1nccc(=S)[nH]1)(C3)C2
InChIInChI=1S/C16H22N2S/c1-14-5-11-6-15(2,8-14)10-16(7-11,9-14)13-17-4-3-12(19)18-13/h3-4,11H,5-10H2,1-2H3,(H,17,18,19)
InChIKeyWKBFPELGWBKTFD-UHFFFAOYSA-N
XLogP4.39
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 54.39
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-(3,5-dimethyl-1-adamantyl)-1H-pyrimidine-6-thione?
The IUPAC name of 2-(3,5-dimethyl-1-adamantyl)-1H-pyrimidine-6-thione (CID 106476345) is 2-(3,5-dimethyl-1-adamantyl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-(3,5-dimethyl-1-adamantyl)-1H-pyrimidine-6-thione?
The canonical SMILES for 2-(3,5-dimethyl-1-adamantyl)-1H-pyrimidine-6-thione is CC12CC3CC(C)(C1)CC(c1nccc(=S)[nH]1)(C3)C2.
What is the InChIKey of 2-(3,5-dimethyl-1-adamantyl)-1H-pyrimidine-6-thione?
The InChIKey is WKBFPELGWBKTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S/c1-14-5-11-6-15(2,8-14)10-16(7-11,9-14)13-17-4-3-12(19)18-13/h3-4,11H,5-10H2,1-2H3,(H,17,18,19).
What are the key properties of 2-(3,5-dimethyl-1-adamantyl)-1H-pyrimidine-6-thione?
2-(3,5-dimethyl-1-adamantyl)-1H-pyrimidine-6-thione has a molecular weight of 274.43 g/mol, XLogP of 4.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1-adamantyl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).