6-tert-butyl-2-cyclooctyl-1H-pyrimidine-4-thione

C16H26N2S — CID 106476049

IUPAC6-tert-butyl-2-cyclooctyl-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(C2CCCCCCC2)[nH]1
InChIInChI=1S/C16H26N2S/c1-16(2,3)13-11-14(19)18-15(17-13)12-9-7-5-4-6-8-10-12/h11-12H,4-10H2,1-3H3,(H,17,18,19)
InChIKeyZHTRDFPZXLRCJH-UHFFFAOYSA-N
MW278.46 g/mol
LogP5.26
Rot. Bonds1

About 6-tert-butyl-2-cyclooctyl-1H-pyrimidine-4-thione

6-tert-butyl-2-cyclooctyl-1H-pyrimidine-4-thione (PubChem CID 106476049) has the molecular formula C16H26N2S and a molecular weight of 278.46 g/mol. Its IUPAC name is 6-tert-butyl-2-cyclooctyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-cyclooctyl-1H-pyrimidine-4-thione
PubChem CID106476049
Molecular FormulaC16H26N2S
Molecular Weight278.46 g/mol
Exact Mass278.18
IUPAC Name6-tert-butyl-2-cyclooctyl-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(C2CCCCCCC2)[nH]1
InChIInChI=1S/C16H26N2S/c1-16(2,3)13-11-14(19)18-15(17-13)12-9-7-5-4-6-8-10-12/h11-12H,4-10H2,1-3H3,(H,17,18,19)
InChIKeyZHTRDFPZXLRCJH-UHFFFAOYSA-N
XLogP5.26
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.46
LogP ≤ 55.26
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 6-tert-butyl-2-cyclooctyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-cyclooctyl-1H-pyrimidine-4-thione (CID 106476049) is 6-tert-butyl-2-cyclooctyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-cyclooctyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-cyclooctyl-1H-pyrimidine-4-thione is CC(C)(C)c1cc(=S)nc(C2CCCCCCC2)[nH]1.
What is the InChIKey of 6-tert-butyl-2-cyclooctyl-1H-pyrimidine-4-thione?
The InChIKey is ZHTRDFPZXLRCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2S/c1-16(2,3)13-11-14(19)18-15(17-13)12-9-7-5-4-6-8-10-12/h11-12H,4-10H2,1-3H3,(H,17,18,19).
What are the key properties of 6-tert-butyl-2-cyclooctyl-1H-pyrimidine-4-thione?
6-tert-butyl-2-cyclooctyl-1H-pyrimidine-4-thione has a molecular weight of 278.46 g/mol, XLogP of 5.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-cyclooctyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).