2-[cyclohexyl(ethoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione

C15H24N2O2S — CID 106477642

IUPAC2-[cyclohexyl(ethoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCCOC(c1nc(=S)cc(COC)[nH]1)C1CCCCC1
InChIInChI=1S/C15H24N2O2S/c1-3-19-14(11-7-5-4-6-8-11)15-16-12(10-18-2)9-13(20)17-15/h9,11,14H,3-8,10H2,1-2H3,(H,16,17,20)
InChIKeyNIMJHQZWOJLIOA-UHFFFAOYSA-N
MW296.44 g/mol
LogP3.94
Rot. Bonds6

About 2-[cyclohexyl(ethoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione

2-[cyclohexyl(ethoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106477642) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 2-[cyclohexyl(ethoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-[cyclohexyl(ethoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106477642
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Name2-[cyclohexyl(ethoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCCOC(c1nc(=S)cc(COC)[nH]1)C1CCCCC1
InChIInChI=1S/C15H24N2O2S/c1-3-19-14(11-7-5-4-6-8-11)15-16-12(10-18-2)9-13(20)17-15/h9,11,14H,3-8,10H2,1-2H3,(H,16,17,20)
InChIKeyNIMJHQZWOJLIOA-UHFFFAOYSA-N
XLogP3.94
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[cyclohexyl(ethoxy)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475103
2-[cyclohexyl(methoxy)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475262
2-[cyclohexyl(ethoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475359
2-[cyclohexyl(methoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475516
2-(1-ethoxy-4-methylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475726
2-[cyclohexyl(methoxy)methyl]-6-methyl-1H-pyrimidine-4-thione
CID 106475763
6-tert-butyl-2-[cyclohexyl(ethoxy)methyl]-1H-pyrimidine-4-thione
CID 106475865
6-tert-butyl-2-[cyclohexyl(methoxy)methyl]-1H-pyrimidine-4-thione
CID 106476019
2-[cyclohexyl(ethoxy)methyl]-6-ethyl-1H-pyrimidine-4-thione
CID 106476119
2-[cyclohexyl(methoxy)methyl]-6-ethyl-1H-pyrimidine-4-thione
CID 106476263
2-[cyclohexyl(ethoxy)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476641
6-(methoxymethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidine-4-thione
CID 106477593

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl(ethoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-[cyclohexyl(ethoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106477642) is 2-[cyclohexyl(ethoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-[cyclohexyl(ethoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-[cyclohexyl(ethoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione is CCOC(c1nc(=S)cc(COC)[nH]1)C1CCCCC1.
What is the InChIKey of 2-[cyclohexyl(ethoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is NIMJHQZWOJLIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-3-19-14(11-7-5-4-6-8-11)15-16-12(10-18-2)9-13(20)17-15/h9,11,14H,3-8,10H2,1-2H3,(H,16,17,20).
What are the key properties of 2-[cyclohexyl(ethoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione?
2-[cyclohexyl(ethoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 296.44 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl(ethoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).