2-(1-methoxy-4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione

C15H24N2O2S — CID 106477713

IUPAC2-(1-methoxy-4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(C2(OC)CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C15H24N2O2S/c1-14(2)5-7-15(19-4,8-6-14)13-16-11(10-18-3)9-12(20)17-13/h9H,5-8,10H2,1-4H3,(H,16,17,20)
InChIKeyYWNFNYXTWLSZOO-UHFFFAOYSA-N
MW296.44 g/mol
LogP3.73
Rot. Bonds4

About 2-(1-methoxy-4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione

2-(1-methoxy-4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106477713) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 2-(1-methoxy-4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1-methoxy-4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106477713
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Name2-(1-methoxy-4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(C2(OC)CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C15H24N2O2S/c1-14(2)5-7-15(19-4,8-6-14)13-16-11(10-18-3)9-12(20)17-13/h9H,5-8,10H2,1-4H3,(H,16,17,20)
InChIKeyYWNFNYXTWLSZOO-UHFFFAOYSA-N
XLogP3.73
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 53.73
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-(1-ethoxy-4,4-dimethylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475142
2-(1-methoxy-4,4-dimethylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475179
2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475400
2-(1-methoxy-4,4-dimethylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475432
2-(1-methoxycyclohexyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475601
2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475656
2-(1-ethoxy-4-methylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475726
6-tert-butyl-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidine-4-thione
CID 106475939
2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-ethyl-1H-pyrimidine-4-thione
CID 106476157
6-ethyl-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidine-4-thione
CID 106476187
2-(1-ethoxy-4,4-dimethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476679
2-(1-methoxy-4,4-dimethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476711

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxy-4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1-methoxy-4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106477713) is 2-(1-methoxy-4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1-methoxy-4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1-methoxy-4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is COCc1cc(=S)nc(C2(OC)CCC(C)(C)CC2)[nH]1.
What is the InChIKey of 2-(1-methoxy-4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is YWNFNYXTWLSZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-14(2)5-7-15(19-4,8-6-14)13-16-11(10-18-3)9-12(20)17-13/h9H,5-8,10H2,1-4H3,(H,16,17,20).
What are the key properties of 2-(1-methoxy-4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
2-(1-methoxy-4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 296.44 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxy-4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).