2-(1-adamantyl)-5,6-dimethyl-1H-pyrimidine-4-thione

C16H22N2S — CID 106476661

IUPAC2-(1-adamantyl)-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C23CC4CC(CC(C4)C2)C3)nc(=S)c1C
InChIInChI=1S/C16H22N2S/c1-9-10(2)17-15(18-14(9)19)16-6-11-3-12(7-16)5-13(4-11)8-16/h11-13H,3-8H2,1-2H3,(H,17,18,19)
InChIKeySVXIJYRKISETOH-UHFFFAOYSA-N
MW274.43 g/mol
LogP4.22
Rot. Bonds1

About 2-(1-adamantyl)-5,6-dimethyl-1H-pyrimidine-4-thione

2-(1-adamantyl)-5,6-dimethyl-1H-pyrimidine-4-thione (PubChem CID 106476661) has the molecular formula C16H22N2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 2-(1-adamantyl)-5,6-dimethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1-adamantyl)-5,6-dimethyl-1H-pyrimidine-4-thione
PubChem CID106476661
Molecular FormulaC16H22N2S
Molecular Weight274.43 g/mol
Exact Mass274.15
IUPAC Name2-(1-adamantyl)-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C23CC4CC(CC(C4)C2)C3)nc(=S)c1C
InChIInChI=1S/C16H22N2S/c1-9-10(2)17-15(18-14(9)19)16-6-11-3-12(7-16)5-13(4-11)8-16/h11-13H,3-8H2,1-2H3,(H,17,18,19)
InChIKeySVXIJYRKISETOH-UHFFFAOYSA-N
XLogP4.22
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 ≤ 54.22
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)-5,6-dimethyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1-adamantyl)-5,6-dimethyl-1H-pyrimidine-4-thione (CID 106476661) is 2-(1-adamantyl)-5,6-dimethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1-adamantyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1-adamantyl)-5,6-dimethyl-1H-pyrimidine-4-thione is Cc1[nH]c(C23CC4CC(CC(C4)C2)C3)nc(=S)c1C.
What is the InChIKey of 2-(1-adamantyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The InChIKey is SVXIJYRKISETOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S/c1-9-10(2)17-15(18-14(9)19)16-6-11-3-12(7-16)5-13(4-11)8-16/h11-13H,3-8H2,1-2H3,(H,17,18,19).
What are the key properties of 2-(1-adamantyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
2-(1-adamantyl)-5,6-dimethyl-1H-pyrimidine-4-thione has a molecular weight of 274.43 g/mol, XLogP of 4.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-5,6-dimethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).