2-(3,5-dimethyl-1-adamantyl)-6-methyl-1H-pyrimidine-4-thione

C17H24N2S — CID 106475592

IUPAC2-(3,5-dimethyl-1-adamantyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(C23CC4CC(C)(CC(C)(C4)C2)C3)[nH]1
InChIInChI=1S/C17H24N2S/c1-11-4-13(20)19-14(18-11)17-7-12-5-15(2,9-17)8-16(3,6-12)10-17/h4,12H,5-10H2,1-3H3,(H,18,19,20)
InChIKeyXJUWNHSPFQPYJH-UHFFFAOYSA-N
MW288.46 g/mol
LogP4.70
Rot. Bonds1

About 2-(3,5-dimethyl-1-adamantyl)-6-methyl-1H-pyrimidine-4-thione

2-(3,5-dimethyl-1-adamantyl)-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106475592) has the molecular formula C17H24N2S and a molecular weight of 288.46 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1-adamantyl)-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3,5-dimethyl-1-adamantyl)-6-methyl-1H-pyrimidine-4-thione
PubChem CID106475592
Molecular FormulaC17H24N2S
Molecular Weight288.46 g/mol
Exact Mass288.17
IUPAC Name2-(3,5-dimethyl-1-adamantyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(C23CC4CC(C)(CC(C)(C4)C2)C3)[nH]1
InChIInChI=1S/C17H24N2S/c1-11-4-13(20)19-14(18-11)17-7-12-5-15(2,9-17)8-16(3,6-12)10-17/h4,12H,5-10H2,1-3H3,(H,18,19,20)
InChIKeyXJUWNHSPFQPYJH-UHFFFAOYSA-N
XLogP4.70
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-4-(1-adamantyl)-6-thiopyrimidine
CID 90716160
2-(1-adamantyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475122
2-(1-adamantyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475380
2-(4,4-dimethylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475561
2-(1-adamantyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475637
2-(3-ethylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475782
2-(1-adamantyl)-6-tert-butyl-1H-pyrimidine-4-thione
CID 106475885
2-(3,5-dimethyl-1-adamantyl)-6-ethyl-1H-pyrimidine-4-thione
CID 106476095
2-(1-adamantyl)-6-ethyl-1H-pyrimidine-4-thione
CID 106476139
2-(3,5-dimethyl-1-adamantyl)-1H-pyrimidine-6-thione
CID 106476345
2-(3,5-dimethyl-1-adamantyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476619
2-(1-adamantyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476661

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1-adamantyl)-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(3,5-dimethyl-1-adamantyl)-6-methyl-1H-pyrimidine-4-thione (CID 106475592) is 2-(3,5-dimethyl-1-adamantyl)-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(3,5-dimethyl-1-adamantyl)-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(3,5-dimethyl-1-adamantyl)-6-methyl-1H-pyrimidine-4-thione is Cc1cc(=S)nc(C23CC4CC(C)(CC(C)(C4)C2)C3)[nH]1.
What is the InChIKey of 2-(3,5-dimethyl-1-adamantyl)-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is XJUWNHSPFQPYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2S/c1-11-4-13(20)19-14(18-11)17-7-12-5-15(2,9-17)8-16(3,6-12)10-17/h4,12H,5-10H2,1-3H3,(H,18,19,20).
What are the key properties of 2-(3,5-dimethyl-1-adamantyl)-6-methyl-1H-pyrimidine-4-thione?
2-(3,5-dimethyl-1-adamantyl)-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 288.46 g/mol, XLogP of 4.70, 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)-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).