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

C18H26N2S — CID 106476619

IUPAC2-(3,5-dimethyl-1-adamantyl)-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C23CC4CC(C)(CC(C)(C4)C2)C3)nc(=S)c1C
InChIInChI=1S/C18H26N2S/c1-11-12(2)19-15(20-14(11)21)18-7-13-5-16(3,9-18)8-17(4,6-13)10-18/h13H,5-10H2,1-4H3,(H,19,20,21)
InChIKeyZCAIEKOLMJDWSV-UHFFFAOYSA-N
MW302.49 g/mol
LogP5.00
Rot. Bonds1

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

2-(3,5-dimethyl-1-adamantyl)-5,6-dimethyl-1H-pyrimidine-4-thione (PubChem CID 106476619) has the molecular formula C18H26N2S and a molecular weight of 302.49 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1-adamantyl)-5,6-dimethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3,5-dimethyl-1-adamantyl)-5,6-dimethyl-1H-pyrimidine-4-thione
PubChem CID106476619
Molecular FormulaC18H26N2S
Molecular Weight302.49 g/mol
Exact Mass302.18
IUPAC Name2-(3,5-dimethyl-1-adamantyl)-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C23CC4CC(C)(CC(C)(C4)C2)C3)nc(=S)c1C
InChIInChI=1S/C18H26N2S/c1-11-12(2)19-15(20-14(11)21)18-7-13-5-16(3,9-18)8-17(4,6-13)10-18/h13H,5-10H2,1-4H3,(H,19,20,21)
InChIKeyZCAIEKOLMJDWSV-UHFFFAOYSA-N
XLogP5.00
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.49
LogP ≤ 55.00
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)-5,6-dimethyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(3,5-dimethyl-1-adamantyl)-5,6-dimethyl-1H-pyrimidine-4-thione (CID 106476619) is 2-(3,5-dimethyl-1-adamantyl)-5,6-dimethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(3,5-dimethyl-1-adamantyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(3,5-dimethyl-1-adamantyl)-5,6-dimethyl-1H-pyrimidine-4-thione is Cc1[nH]c(C23CC4CC(C)(CC(C)(C4)C2)C3)nc(=S)c1C.
What is the InChIKey of 2-(3,5-dimethyl-1-adamantyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The InChIKey is ZCAIEKOLMJDWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2S/c1-11-12(2)19-15(20-14(11)21)18-7-13-5-16(3,9-18)8-17(4,6-13)10-18/h13H,5-10H2,1-4H3,(H,19,20,21).
What are the key properties of 2-(3,5-dimethyl-1-adamantyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
2-(3,5-dimethyl-1-adamantyl)-5,6-dimethyl-1H-pyrimidine-4-thione has a molecular weight of 302.49 g/mol, XLogP of 5.00, 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)-5,6-dimethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).