2-(1-adamantyl)-6-tert-butyl-1H-pyrimidine-4-thione

C18H26N2S — CID 106475885

IUPAC2-(1-adamantyl)-6-tert-butyl-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(C23CC4CC(CC(C4)C2)C3)[nH]1
InChIInChI=1S/C18H26N2S/c1-17(2,3)14-7-15(21)20-16(19-14)18-8-11-4-12(9-18)6-13(5-11)10-18/h7,11-13H,4-6,8-10H2,1-3H3,(H,19,20,21)
InChIKeyXKZMFKWLFSOREY-UHFFFAOYSA-N
MW302.49 g/mol
LogP4.90
Rot. Bonds1

About 2-(1-adamantyl)-6-tert-butyl-1H-pyrimidine-4-thione

2-(1-adamantyl)-6-tert-butyl-1H-pyrimidine-4-thione (PubChem CID 106475885) has the molecular formula C18H26N2S and a molecular weight of 302.49 g/mol. Its IUPAC name is 2-(1-adamantyl)-6-tert-butyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1-adamantyl)-6-tert-butyl-1H-pyrimidine-4-thione
PubChem CID106475885
Molecular FormulaC18H26N2S
Molecular Weight302.49 g/mol
Exact Mass302.18
IUPAC Name2-(1-adamantyl)-6-tert-butyl-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(C23CC4CC(CC(C4)C2)C3)[nH]1
InChIInChI=1S/C18H26N2S/c1-17(2,3)14-7-15(21)20-16(19-14)18-8-11-4-12(9-18)6-13(5-11)10-18/h7,11-13H,4-6,8-10H2,1-3H3,(H,19,20,21)
InChIKeyXKZMFKWLFSOREY-UHFFFAOYSA-N
XLogP4.90
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.49
LogP ≤ 54.90
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-(3,5-dimethyl-1-adamantyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475592
2-(1-adamantyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475637
6-tert-butyl-2-(4-ethylcyclohexyl)-1H-pyrimidine-4-thione
CID 106475813
6-tert-butyl-2-(4,4-dimethylcyclohexyl)-1H-pyrimidine-4-thione
CID 106475814
6-tert-butyl-2-(3-methylcyclohexyl)-1H-pyrimidine-4-thione
CID 106475913
6-tert-butyl-2-(4-tert-butylcyclohexyl)-1H-pyrimidine-4-thione
CID 106475961
6-tert-butyl-2-(4-propylcyclohexyl)-1H-pyrimidine-4-thione
CID 106475997
6-tert-butyl-2-(3-ethylcyclohexyl)-1H-pyrimidine-4-thione
CID 106476036
2-(3,5-dimethyl-1-adamantyl)-6-ethyl-1H-pyrimidine-4-thione
CID 106476095

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-6-tert-butyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1-adamantyl)-6-tert-butyl-1H-pyrimidine-4-thione (CID 106475885) is 2-(1-adamantyl)-6-tert-butyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1-adamantyl)-6-tert-butyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1-adamantyl)-6-tert-butyl-1H-pyrimidine-4-thione is CC(C)(C)c1cc(=S)nc(C23CC4CC(CC(C4)C2)C3)[nH]1.
What is the InChIKey of 2-(1-adamantyl)-6-tert-butyl-1H-pyrimidine-4-thione?
The InChIKey is XKZMFKWLFSOREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2S/c1-17(2,3)14-7-15(21)20-16(19-14)18-8-11-4-12(9-18)6-13(5-11)10-18/h7,11-13H,4-6,8-10H2,1-3H3,(H,19,20,21).
What are the key properties of 2-(1-adamantyl)-6-tert-butyl-1H-pyrimidine-4-thione?
2-(1-adamantyl)-6-tert-butyl-1H-pyrimidine-4-thione has a molecular weight of 302.49 g/mol, XLogP of 4.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-6-tert-butyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).