2-tert-butyl-6-(3-ethylphenyl)-5-methyl-1H-pyrimidine-4-thione

C17H22N2S — CID 106519370

IUPAC2-tert-butyl-6-(3-ethylphenyl)-5-methyl-1H-pyrimidine-4-thione
SMILESCCc1cccc(-c2[nH]c(C(C)(C)C)nc(=S)c2C)c1
InChIInChI=1S/C17H22N2S/c1-6-12-8-7-9-13(10-12)14-11(2)15(20)19-16(18-14)17(3,4)5/h7-10H,6H2,1-5H3,(H,18,19,20)
InChIKeyWQEONFFQDBBQCS-UHFFFAOYSA-N
MW286.44 g/mol
LogP4.97
Rot. Bonds2

About 2-tert-butyl-6-(3-ethylphenyl)-5-methyl-1H-pyrimidine-4-thione

2-tert-butyl-6-(3-ethylphenyl)-5-methyl-1H-pyrimidine-4-thione (PubChem CID 106519370) has the molecular formula C17H22N2S and a molecular weight of 286.44 g/mol. Its IUPAC name is 2-tert-butyl-6-(3-ethylphenyl)-5-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-tert-butyl-6-(3-ethylphenyl)-5-methyl-1H-pyrimidine-4-thione
PubChem CID106519370
Molecular FormulaC17H22N2S
Molecular Weight286.44 g/mol
Exact Mass286.15
IUPAC Name2-tert-butyl-6-(3-ethylphenyl)-5-methyl-1H-pyrimidine-4-thione
SMILESCCc1cccc(-c2[nH]c(C(C)(C)C)nc(=S)c2C)c1
InChIInChI=1S/C17H22N2S/c1-6-12-8-7-9-13(10-12)14-11(2)15(20)19-16(18-14)17(3,4)5/h7-10H,6H2,1-5H3,(H,18,19,20)
InChIKeyWQEONFFQDBBQCS-UHFFFAOYSA-N
XLogP4.97
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-5-methyl-6-(3-methylphenyl)-1H-pyrimidine-4-thione
CID 106515339
6-(3-ethylphenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
CID 106519407
2-tert-butyl-6-(3,4-dimethylphenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106516502
2-tert-butyl-6-(3,5-dichlorophenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106522652
2-tert-butyl-5-methyl-6-(5-methyl-3-pyridinyl)-1H-pyrimidine-4-thione
CID 106520450
2-tert-butyl-6-(4-fluoro-2-methylphenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106514957
2-tert-butyl-6-(2,4-difluorophenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106517009
2-ethyl-5-methyl-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106516662
2-(2-methoxypropan-2-yl)-5-methyl-6-phenyl-1H-pyrimidine-4-thione
CID 106482330
2-tert-butyl-6-(2-chloro-5-fluorophenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106523019
5-methyl-6-(3-methylphenyl)-2-propyl-1H-pyrimidine-4-thione
CID 106515365
2-tert-butyl-6-(3-fluoro-4-pyridinyl)-5-methyl-1H-pyrimidine-4-thione
CID 106521615

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(3-ethylphenyl)-5-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-tert-butyl-6-(3-ethylphenyl)-5-methyl-1H-pyrimidine-4-thione (CID 106519370) is 2-tert-butyl-6-(3-ethylphenyl)-5-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-tert-butyl-6-(3-ethylphenyl)-5-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-tert-butyl-6-(3-ethylphenyl)-5-methyl-1H-pyrimidine-4-thione is CCc1cccc(-c2[nH]c(C(C)(C)C)nc(=S)c2C)c1.
What is the InChIKey of 2-tert-butyl-6-(3-ethylphenyl)-5-methyl-1H-pyrimidine-4-thione?
The InChIKey is WQEONFFQDBBQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2S/c1-6-12-8-7-9-13(10-12)14-11(2)15(20)19-16(18-14)17(3,4)5/h7-10H,6H2,1-5H3,(H,18,19,20).
What are the key properties of 2-tert-butyl-6-(3-ethylphenyl)-5-methyl-1H-pyrimidine-4-thione?
2-tert-butyl-6-(3-ethylphenyl)-5-methyl-1H-pyrimidine-4-thione has a molecular weight of 286.44 g/mol, XLogP of 4.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(3-ethylphenyl)-5-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106519370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).