2-(4-tert-butylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione

C16H26N2OS — CID 106477733

IUPAC2-(4-tert-butylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(C2CCC(C(C)(C)C)CC2)[nH]1
InChIInChI=1S/C16H26N2OS/c1-16(2,3)12-7-5-11(6-8-12)15-17-13(10-19-4)9-14(20)18-15/h9,11-12H,5-8,10H2,1-4H3,(H,17,18,20)
InChIKeyTUJCTKZIEULWLF-UHFFFAOYSA-N
MW294.46 g/mol
LogP4.61
Rot. Bonds3

About 2-(4-tert-butylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione

2-(4-tert-butylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106477733) has the molecular formula C16H26N2OS and a molecular weight of 294.46 g/mol. Its IUPAC name is 2-(4-tert-butylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(4-tert-butylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106477733
Molecular FormulaC16H26N2OS
Molecular Weight294.46 g/mol
Exact Mass294.18
IUPAC Name2-(4-tert-butylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(C2CCC(C(C)(C)C)CC2)[nH]1
InChIInChI=1S/C16H26N2OS/c1-16(2,3)12-7-5-11(6-8-12)15-17-13(10-19-4)9-14(20)18-15/h9,11-12H,5-8,10H2,1-4H3,(H,17,18,20)
InChIKeyTUJCTKZIEULWLF-UHFFFAOYSA-N
XLogP4.61
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 54.61
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-(4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477592
2-(2-bicyclo[2.2.1]heptanyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477599
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
2-(1-methoxy-4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477713
6-(methoxymethyl)-2-(4-propylcyclohexyl)-1H-pyrimidine-4-thione
CID 106477770
2-(3-ethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477807

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-(4-tert-butylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106477733) is 2-(4-tert-butylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(4-tert-butylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(4-tert-butylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is COCc1cc(=S)nc(C2CCC(C(C)(C)C)CC2)[nH]1.
What is the InChIKey of 2-(4-tert-butylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is TUJCTKZIEULWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2OS/c1-16(2,3)12-7-5-11(6-8-12)15-17-13(10-19-4)9-14(20)18-15/h9,11-12H,5-8,10H2,1-4H3,(H,17,18,20).
What are the key properties of 2-(4-tert-butylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
2-(4-tert-butylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 294.46 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).