2-cyclooctyl-5-ethyl-6-methyl-1H-pyrimidine-4-thione

C15H24N2S — CID 106477071

IUPAC2-cyclooctyl-5-ethyl-6-methyl-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(C2CCCCCCC2)nc1=S
InChIInChI=1S/C15H24N2S/c1-3-13-11(2)16-14(17-15(13)18)12-9-7-5-4-6-8-10-12/h12H,3-10H2,1-2H3,(H,16,17,18)
InChIKeyHDKOVENYQYALRU-UHFFFAOYSA-N
MW264.44 g/mol
LogP4.84
Rot. Bonds2

About 2-cyclooctyl-5-ethyl-6-methyl-1H-pyrimidine-4-thione

2-cyclooctyl-5-ethyl-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106477071) has the molecular formula C15H24N2S and a molecular weight of 264.44 g/mol. Its IUPAC name is 2-cyclooctyl-5-ethyl-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-cyclooctyl-5-ethyl-6-methyl-1H-pyrimidine-4-thione
PubChem CID106477071
Molecular FormulaC15H24N2S
Molecular Weight264.44 g/mol
Exact Mass264.17
IUPAC Name2-cyclooctyl-5-ethyl-6-methyl-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(C2CCCCCCC2)nc1=S
InChIInChI=1S/C15H24N2S/c1-3-13-11(2)16-14(17-15(13)18)12-9-7-5-4-6-8-10-12/h12H,3-10H2,1-2H3,(H,16,17,18)
InChIKeyHDKOVENYQYALRU-UHFFFAOYSA-N
XLogP4.84
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.44
LogP ≤ 54.84
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-(3,3-difluorocyclohexyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 114217016
2-cycloheptyl-6-propyl-1H-pyrimidine-4-thione
CID 106475093
2-(4-ethylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475310
2-cycloheptyl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475348
2-cyclooctyl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475545
2-cyclooctyl-6-methyl-1H-pyrimidine-4-thione
CID 106475794
6-tert-butyl-2-cycloheptyl-1H-pyrimidine-4-thione
CID 106475855
6-tert-butyl-2-cyclooctyl-1H-pyrimidine-4-thione
CID 106476049
2-cycloheptyl-6-ethyl-1H-pyrimidine-4-thione
CID 106476110
6-ethyl-2-(4-propylcyclohexyl)-1H-pyrimidine-4-thione
CID 106476241
6-ethyl-2-(3-ethylcyclohexyl)-1H-pyrimidine-4-thione
CID 106476278
2-cyclooctyl-6-ethyl-1H-pyrimidine-4-thione
CID 106476293

Frequently Asked Questions

What is the IUPAC name of 2-cyclooctyl-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-cyclooctyl-5-ethyl-6-methyl-1H-pyrimidine-4-thione (CID 106477071) is 2-cyclooctyl-5-ethyl-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-cyclooctyl-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-cyclooctyl-5-ethyl-6-methyl-1H-pyrimidine-4-thione is CCc1c(C)[nH]c(C2CCCCCCC2)nc1=S.
What is the InChIKey of 2-cyclooctyl-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is HDKOVENYQYALRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2S/c1-3-13-11(2)16-14(17-15(13)18)12-9-7-5-4-6-8-10-12/h12H,3-10H2,1-2H3,(H,16,17,18).
What are the key properties of 2-cyclooctyl-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
2-cyclooctyl-5-ethyl-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 264.44 g/mol, XLogP of 4.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclooctyl-5-ethyl-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).