2-(1-ethoxy-4,4-dimethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione

C16H26N2OS — CID 106476679

IUPAC2-(1-ethoxy-4,4-dimethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCCOC1(c2nc(=S)c(C)c(C)[nH]2)CCC(C)(C)CC1
InChIInChI=1S/C16H26N2OS/c1-6-19-16(9-7-15(4,5)8-10-16)14-17-12(3)11(2)13(20)18-14/h6-10H2,1-5H3,(H,17,18,20)
InChIKeyFXUVIXXUNNJAAO-UHFFFAOYSA-N
MW294.46 g/mol
LogP4.59
Rot. Bonds3

About 2-(1-ethoxy-4,4-dimethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione

2-(1-ethoxy-4,4-dimethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione (PubChem CID 106476679) has the molecular formula C16H26N2OS and a molecular weight of 294.46 g/mol. Its IUPAC name is 2-(1-ethoxy-4,4-dimethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1-ethoxy-4,4-dimethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione
PubChem CID106476679
Molecular FormulaC16H26N2OS
Molecular Weight294.46 g/mol
Exact Mass294.18
IUPAC Name2-(1-ethoxy-4,4-dimethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCCOC1(c2nc(=S)c(C)c(C)[nH]2)CCC(C)(C)CC1
InChIInChI=1S/C16H26N2OS/c1-6-19-16(9-7-15(4,5)8-10-16)14-17-12(3)11(2)13(20)18-14/h6-10H2,1-5H3,(H,17,18,20)
InChIKeyFXUVIXXUNNJAAO-UHFFFAOYSA-N
XLogP4.59
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 ≤ 54.59
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-(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-ethoxy-4-methylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475475
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
6-tert-butyl-2-(1-ethoxy-4-methylcyclohexyl)-1H-pyrimidine-4-thione
CID 106475980
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-methoxy-4-methylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476600

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxy-4,4-dimethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1-ethoxy-4,4-dimethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione (CID 106476679) is 2-(1-ethoxy-4,4-dimethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1-ethoxy-4,4-dimethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1-ethoxy-4,4-dimethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione is CCOC1(c2nc(=S)c(C)c(C)[nH]2)CCC(C)(C)CC1.
What is the InChIKey of 2-(1-ethoxy-4,4-dimethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The InChIKey is FXUVIXXUNNJAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2OS/c1-6-19-16(9-7-15(4,5)8-10-16)14-17-12(3)11(2)13(20)18-14/h6-10H2,1-5H3,(H,17,18,20).
What are the key properties of 2-(1-ethoxy-4,4-dimethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
2-(1-ethoxy-4,4-dimethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione has a molecular weight of 294.46 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxy-4,4-dimethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).