2-[cyclohexyl(ethoxy)methyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione

C17H28N2OS — CID 106477893

IUPAC2-[cyclohexyl(ethoxy)methyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCCOC(c1nc(=S)c(C(C)C)c(C)[nH]1)C1CCCCC1
InChIInChI=1S/C17H28N2OS/c1-5-20-15(13-9-7-6-8-10-13)16-18-12(4)14(11(2)3)17(21)19-16/h11,13,15H,5-10H2,1-4H3,(H,18,19,21)
InChIKeyZOUFVOHHRJCHMV-UHFFFAOYSA-N
MW308.49 g/mol
LogP5.23
Rot. Bonds5

About 2-[cyclohexyl(ethoxy)methyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione

2-[cyclohexyl(ethoxy)methyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106477893) has the molecular formula C17H28N2OS and a molecular weight of 308.49 g/mol. Its IUPAC name is 2-[cyclohexyl(ethoxy)methyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-[cyclohexyl(ethoxy)methyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106477893
Molecular FormulaC17H28N2OS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC Name2-[cyclohexyl(ethoxy)methyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCCOC(c1nc(=S)c(C(C)C)c(C)[nH]1)C1CCCCC1
InChIInChI=1S/C17H28N2OS/c1-5-20-15(13-9-7-6-8-10-13)16-18-12(4)14(11(2)3)17(21)19-16/h11,13,15H,5-10H2,1-4H3,(H,18,19,21)
InChIKeyZOUFVOHHRJCHMV-UHFFFAOYSA-N
XLogP5.23
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.49
LogP ≤ 55.23
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-[cyclohexyl(ethoxy)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475103
2-(1-ethoxycyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475220
2-(1-ethoxy-4-methylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475221
2-[cyclohexyl(methoxy)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475262
2-[cyclohexyl(ethoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475359
2-(1-ethoxycycloheptyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475467
2-(1-ethoxycyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475474
2-(1-ethoxy-4-methylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475475
2-[cyclohexyl(methoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475516
2-[cyclohexyl(methoxy)methyl]-6-methyl-1H-pyrimidine-4-thione
CID 106475763
6-tert-butyl-2-[cyclohexyl(ethoxy)methyl]-1H-pyrimidine-4-thione
CID 106475865
6-tert-butyl-2-(1-ethoxycyclohexyl)-1H-pyrimidine-4-thione
CID 106475979

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl(ethoxy)methyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-[cyclohexyl(ethoxy)methyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione (CID 106477893) is 2-[cyclohexyl(ethoxy)methyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-[cyclohexyl(ethoxy)methyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-[cyclohexyl(ethoxy)methyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione is CCOC(c1nc(=S)c(C(C)C)c(C)[nH]1)C1CCCCC1.
What is the InChIKey of 2-[cyclohexyl(ethoxy)methyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is ZOUFVOHHRJCHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2OS/c1-5-20-15(13-9-7-6-8-10-13)16-18-12(4)14(11(2)3)17(21)19-16/h11,13,15H,5-10H2,1-4H3,(H,18,19,21).
What are the key properties of 2-[cyclohexyl(ethoxy)methyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
2-[cyclohexyl(ethoxy)methyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 308.49 g/mol, XLogP of 5.23, 5 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-methyl-5-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).