2-cyclooctyl-6-ethyl-1H-pyrimidine-4-thione

C14H22N2S — CID 106476293

IUPAC2-cyclooctyl-6-ethyl-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(C2CCCCCCC2)[nH]1
InChIInChI=1S/C14H22N2S/c1-2-12-10-13(17)16-14(15-12)11-8-6-4-3-5-7-9-11/h10-11H,2-9H2,1H3,(H,15,16,17)
InChIKeyRBXIBUXPUHUAMF-UHFFFAOYSA-N
MW250.41 g/mol
LogP4.53
Rot. Bonds2

About 2-cyclooctyl-6-ethyl-1H-pyrimidine-4-thione

2-cyclooctyl-6-ethyl-1H-pyrimidine-4-thione (PubChem CID 106476293) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 2-cyclooctyl-6-ethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-cyclooctyl-6-ethyl-1H-pyrimidine-4-thione
PubChem CID106476293
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name2-cyclooctyl-6-ethyl-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(C2CCCCCCC2)[nH]1
InChIInChI=1S/C14H22N2S/c1-2-12-10-13(17)16-14(15-12)11-8-6-4-3-5-7-9-11/h10-11H,2-9H2,1H3,(H,15,16,17)
InChIKeyRBXIBUXPUHUAMF-UHFFFAOYSA-N
XLogP4.53
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 54.53
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-cyclooctyl-6-ethyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-cyclooctyl-6-ethyl-1H-pyrimidine-4-thione (CID 106476293) is 2-cyclooctyl-6-ethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-cyclooctyl-6-ethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-cyclooctyl-6-ethyl-1H-pyrimidine-4-thione is CCc1cc(=S)nc(C2CCCCCCC2)[nH]1.
What is the InChIKey of 2-cyclooctyl-6-ethyl-1H-pyrimidine-4-thione?
The InChIKey is RBXIBUXPUHUAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-2-12-10-13(17)16-14(15-12)11-8-6-4-3-5-7-9-11/h10-11H,2-9H2,1H3,(H,15,16,17).
What are the key properties of 2-cyclooctyl-6-ethyl-1H-pyrimidine-4-thione?
2-cyclooctyl-6-ethyl-1H-pyrimidine-4-thione has a molecular weight of 250.41 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclooctyl-6-ethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).