6-(3,4-diethoxyphenyl)-2,5-dimethyl-1H-pyrimidine-4-thione

C16H20N2O2S — CID 106515166

IUPAC6-(3,4-diethoxyphenyl)-2,5-dimethyl-1H-pyrimidine-4-thione
SMILESCCOc1ccc(-c2[nH]c(C)nc(=S)c2C)cc1OCC
InChIInChI=1S/C16H20N2O2S/c1-5-19-13-8-7-12(9-14(13)20-6-2)15-10(3)16(21)18-11(4)17-15/h7-9H,5-6H2,1-4H3,(H,17,18,21)
InChIKeyHLYJUCKRIVYWMV-UHFFFAOYSA-N
MW304.42 g/mol
LogP4.22
Rot. Bonds5

About 6-(3,4-diethoxyphenyl)-2,5-dimethyl-1H-pyrimidine-4-thione

6-(3,4-diethoxyphenyl)-2,5-dimethyl-1H-pyrimidine-4-thione (PubChem CID 106515166) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 6-(3,4-diethoxyphenyl)-2,5-dimethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(3,4-diethoxyphenyl)-2,5-dimethyl-1H-pyrimidine-4-thione
PubChem CID106515166
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name6-(3,4-diethoxyphenyl)-2,5-dimethyl-1H-pyrimidine-4-thione
SMILESCCOc1ccc(-c2[nH]c(C)nc(=S)c2C)cc1OCC
InChIInChI=1S/C16H20N2O2S/c1-5-19-13-8-7-12(9-14(13)20-6-2)15-10(3)16(21)18-11(4)17-15/h7-9H,5-6H2,1-4H3,(H,17,18,21)
InChIKeyHLYJUCKRIVYWMV-UHFFFAOYSA-N
XLogP4.22
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-(2-ethoxyphenyl)-2,5-dimethyl-1H-pyrimidine-4-thione
CID 106517107
6-(3,5-difluorophenyl)-2,5-dimethyl-1H-pyrimidine-4-thione
CID 106514155
6-(4-chloro-3-methoxyphenyl)-2-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106518971
2,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-4-thione
CID 106517635
5-(3,4-diethoxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione
CID 104601830
6-ethoxy-7-methoxy-2-methyl-1H-quinazoline-4-thione
CID 106505731
2-ethyl-5-methyl-6-(2-methyl-4-pyridinyl)-1H-pyrimidine-4-thione
CID 106521422
4-(3,4-diethoxyphenyl)-5-methyl-1,3-thiazol-2-amine
CID 43141109
2-(3,4-diethoxyphenyl)-5-methyl-1,3,4-oxadiazole
CID 71563513
2-(3,4-diethoxyphenyl)-6-fluoro-1H-benzimidazole
CID 103597133
2,5-bis(4-ethoxy-3-methoxyphenyl)-3,4-dimethylfuran
CID 11069311
2-tert-butyl-6-(3,4-dimethylphenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106516502

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-diethoxyphenyl)-2,5-dimethyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(3,4-diethoxyphenyl)-2,5-dimethyl-1H-pyrimidine-4-thione (CID 106515166) is 6-(3,4-diethoxyphenyl)-2,5-dimethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(3,4-diethoxyphenyl)-2,5-dimethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(3,4-diethoxyphenyl)-2,5-dimethyl-1H-pyrimidine-4-thione is CCOc1ccc(-c2[nH]c(C)nc(=S)c2C)cc1OCC.
What is the InChIKey of 6-(3,4-diethoxyphenyl)-2,5-dimethyl-1H-pyrimidine-4-thione?
The InChIKey is HLYJUCKRIVYWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-5-19-13-8-7-12(9-14(13)20-6-2)15-10(3)16(21)18-11(4)17-15/h7-9H,5-6H2,1-4H3,(H,17,18,21).
What are the key properties of 6-(3,4-diethoxyphenyl)-2,5-dimethyl-1H-pyrimidine-4-thione?
6-(3,4-diethoxyphenyl)-2,5-dimethyl-1H-pyrimidine-4-thione has a molecular weight of 304.42 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-diethoxyphenyl)-2,5-dimethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106515166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).