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

C14H22N2OS — CID 106477592

IUPAC2-(4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(C2CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C14H22N2OS/c1-14(2)6-4-10(5-7-14)13-15-11(9-17-3)8-12(18)16-13/h8,10H,4-7,9H2,1-3H3,(H,15,16,18)
InChIKeyNSIQSJUGAWVRRW-UHFFFAOYSA-N
MW266.41 g/mol
LogP3.97
Rot. Bonds3

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

2-(4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106477592) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 2-(4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106477592
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name2-(4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(C2CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C14H22N2OS/c1-14(2)6-4-10(5-7-14)13-15-11(9-17-3)8-12(18)16-13/h8,10H,4-7,9H2,1-3H3,(H,15,16,18)
InChIKeyNSIQSJUGAWVRRW-UHFFFAOYSA-N
XLogP3.97
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopentyl-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477585
2-(2-bicyclo[2.2.1]heptanyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477599
6-(methoxymethyl)-2-(1-methoxy-4-methylcyclohexyl)-1H-pyrimidine-4-thione
CID 106477603
6-(methoxymethyl)-2-(3-methylbutyl)-1H-pyrimidine-4-thione
CID 106477611
2-(1-adamantyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477660
6-(methoxymethyl)-2-(4-propan-2-ylcyclohexyl)-1H-pyrimidine-4-thione
CID 106477666
2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477679
2-cyclohexyl-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477685
6-(methoxymethyl)-2-(3-methylcyclohexyl)-1H-pyrimidine-4-thione
CID 106477687
6-(methoxymethyl)-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione
CID 106477693
2-(1-methoxy-4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477713
2-(4-tert-butylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477733

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-(4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106477592) is 2-(4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is COCc1cc(=S)nc(C2CCC(C)(C)CC2)[nH]1.
What is the InChIKey of 2-(4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is NSIQSJUGAWVRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-14(2)6-4-10(5-7-14)13-15-11(9-17-3)8-12(18)16-13/h8,10H,4-7,9H2,1-3H3,(H,15,16,18).
What are the key properties of 2-(4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
2-(4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 266.41 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).