2-[cyclohexyl(ethoxy)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione

C17H28N2OS — CID 106481331

IUPAC2-[cyclohexyl(ethoxy)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCCOC(c1nc(=S)cc(CC(C)C)[nH]1)C1CCCCC1
InChIInChI=1S/C17H28N2OS/c1-4-20-16(13-8-6-5-7-9-13)17-18-14(10-12(2)3)11-15(21)19-17/h11-13,16H,4-10H2,1-3H3,(H,18,19,21)
InChIKeyOPLBPQPPTGALNV-UHFFFAOYSA-N
MW308.49 g/mol
LogP5.00
Rot. Bonds6

About 2-[cyclohexyl(ethoxy)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione

2-[cyclohexyl(ethoxy)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione (PubChem CID 106481331) has the molecular formula C17H28N2OS and a molecular weight of 308.49 g/mol. Its IUPAC name is 2-[cyclohexyl(ethoxy)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-[cyclohexyl(ethoxy)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
PubChem CID106481331
Molecular FormulaC17H28N2OS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC Name2-[cyclohexyl(ethoxy)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCCOC(c1nc(=S)cc(CC(C)C)[nH]1)C1CCCCC1
InChIInChI=1S/C17H28N2OS/c1-4-20-16(13-8-6-5-7-9-13)17-18-14(10-12(2)3)11-15(21)19-17/h11-13,16H,4-10H2,1-3H3,(H,18,19,21)
InChIKeyOPLBPQPPTGALNV-UHFFFAOYSA-N
XLogP5.00
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 55.00
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-methoxy-4-methylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475066
2-(1-methoxycycloheptyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475067
2-(2-methyloxan-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475084
2-(1-methoxycyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475088
2-[cyclohexyl(ethoxy)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475103
2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475142
2-(1-ethoxy-3-methylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475144
2-(1-methoxy-4,4-dimethylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475179
2-(1-ethoxycycloheptyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475213
2-(1-ethoxycyclopentyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475218
2-(1-ethoxycyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475220
2-(1-ethoxy-4-methylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475221

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl(ethoxy)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-[cyclohexyl(ethoxy)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione (CID 106481331) is 2-[cyclohexyl(ethoxy)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-[cyclohexyl(ethoxy)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-[cyclohexyl(ethoxy)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione is CCOC(c1nc(=S)cc(CC(C)C)[nH]1)C1CCCCC1.
What is the InChIKey of 2-[cyclohexyl(ethoxy)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The InChIKey is OPLBPQPPTGALNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2OS/c1-4-20-16(13-8-6-5-7-9-13)17-18-14(10-12(2)3)11-15(21)19-17/h11-13,16H,4-10H2,1-3H3,(H,18,19,21).
What are the key properties of 2-[cyclohexyl(ethoxy)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
2-[cyclohexyl(ethoxy)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione has a molecular weight of 308.49 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl(ethoxy)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106481331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).