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

C18H26N2S — CID 106476095

IUPAC2-(3,5-dimethyl-1-adamantyl)-6-ethyl-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(C23CC4CC(C)(CC(C)(C4)C2)C3)[nH]1
InChIInChI=1S/C18H26N2S/c1-4-13-5-14(21)20-15(19-13)18-8-12-6-16(2,10-18)9-17(3,7-12)11-18/h5,12H,4,6-11H2,1-3H3,(H,19,20,21)
InChIKeyIPGRGGHYLAYTOT-UHFFFAOYSA-N
MW302.49 g/mol
LogP4.95
Rot. Bonds2

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

2-(3,5-dimethyl-1-adamantyl)-6-ethyl-1H-pyrimidine-4-thione (PubChem CID 106476095) has the molecular formula C18H26N2S and a molecular weight of 302.49 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1-adamantyl)-6-ethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3,5-dimethyl-1-adamantyl)-6-ethyl-1H-pyrimidine-4-thione
PubChem CID106476095
Molecular FormulaC18H26N2S
Molecular Weight302.49 g/mol
Exact Mass302.18
IUPAC Name2-(3,5-dimethyl-1-adamantyl)-6-ethyl-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(C23CC4CC(C)(CC(C)(C4)C2)C3)[nH]1
InChIInChI=1S/C18H26N2S/c1-4-13-5-14(21)20-15(19-13)18-8-12-6-16(2,10-18)9-17(3,7-12)11-18/h5,12H,4,6-11H2,1-3H3,(H,19,20,21)
InChIKeyIPGRGGHYLAYTOT-UHFFFAOYSA-N
XLogP4.95
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.49
LogP ≤ 54.95
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)-6-ethyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(3,5-dimethyl-1-adamantyl)-6-ethyl-1H-pyrimidine-4-thione (CID 106476095) is 2-(3,5-dimethyl-1-adamantyl)-6-ethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(3,5-dimethyl-1-adamantyl)-6-ethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(3,5-dimethyl-1-adamantyl)-6-ethyl-1H-pyrimidine-4-thione is CCc1cc(=S)nc(C23CC4CC(C)(CC(C)(C4)C2)C3)[nH]1.
What is the InChIKey of 2-(3,5-dimethyl-1-adamantyl)-6-ethyl-1H-pyrimidine-4-thione?
The InChIKey is IPGRGGHYLAYTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2S/c1-4-13-5-14(21)20-15(19-13)18-8-12-6-16(2,10-18)9-17(3,7-12)11-18/h5,12H,4,6-11H2,1-3H3,(H,19,20,21).
What are the key properties of 2-(3,5-dimethyl-1-adamantyl)-6-ethyl-1H-pyrimidine-4-thione?
2-(3,5-dimethyl-1-adamantyl)-6-ethyl-1H-pyrimidine-4-thione has a molecular weight of 302.49 g/mol, XLogP of 4.95, 2 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-ethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).