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

C17H28N2OS — CID 106476925

IUPAC2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
SMILESCCOC1(c2nc(=S)c(CC)c(C)[nH]2)CCC(C)(C)CC1
InChIInChI=1S/C17H28N2OS/c1-6-13-12(3)18-15(19-14(13)21)17(20-7-2)10-8-16(4,5)9-11-17/h6-11H2,1-5H3,(H,18,19,21)
InChIKeyNMDJEQSGIKHTON-UHFFFAOYSA-N
MW308.49 g/mol
LogP4.84
Rot. Bonds4

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

2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106476925) has the molecular formula C17H28N2OS and a molecular weight of 308.49 g/mol. Its IUPAC name is 2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
PubChem CID106476925
Molecular FormulaC17H28N2OS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC Name2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
SMILESCCOC1(c2nc(=S)c(CC)c(C)[nH]2)CCC(C)(C)CC1
InChIInChI=1S/C17H28N2OS/c1-6-13-12(3)18-15(19-14(13)21)17(20-7-2)10-8-16(4,5)9-11-17/h6-11H2,1-5H3,(H,18,19,21)
InChIKeyNMDJEQSGIKHTON-UHFFFAOYSA-N
XLogP4.84
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 54.84
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-3-methylcyclohexyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476927
2-(1-ethoxy-4,4-dimethylcyclohexyl)-4-ethyl-5-methyl-1H-pyrimidin-6-one
CID 136963802
2-(1-ethoxycyclohexyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106478258
5-ethyl-6-methyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione
CID 106476858
3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 137017896
2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-ethyl-6-methylpyrimidin-4-amine
CID 116775589
2-(1-ethoxycyclopentyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477503
2-(1-ethoxycycloheptyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
CID 106482801
2-(1-ethoxycyclopentyl)-4-ethyl-5-methyl-1H-pyrimidin-6-one
CID 136963792
5-bromo-2-(1-methoxycyclobutyl)-6-methyl-1H-pyrimidine-4-thione
CID 106479113
2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 116782608
5-ethyl-6-methyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione
CID 106476906

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione (CID 106476925) is 2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione is CCOC1(c2nc(=S)c(CC)c(C)[nH]2)CCC(C)(C)CC1.
What is the InChIKey of 2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is NMDJEQSGIKHTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2OS/c1-6-13-12(3)18-15(19-14(13)21)17(20-7-2)10-8-16(4,5)9-11-17/h6-11H2,1-5H3,(H,18,19,21).
What are the key properties of 2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 308.49 g/mol, XLogP of 4.84, 4 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-ethyl-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).