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

C17H22N2S — CID 106516502

IUPAC2-tert-butyl-6-(3,4-dimethylphenyl)-5-methyl-1H-pyrimidine-4-thione
SMILESCc1ccc(-c2[nH]c(C(C)(C)C)nc(=S)c2C)cc1C
InChIInChI=1S/C17H22N2S/c1-10-7-8-13(9-11(10)2)14-12(3)15(20)19-16(18-14)17(4,5)6/h7-9H,1-6H3,(H,18,19,20)
InChIKeyAWALEGIIGIJKSF-UHFFFAOYSA-N
MW286.44 g/mol
LogP5.03
Rot. Bonds1

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

2-tert-butyl-6-(3,4-dimethylphenyl)-5-methyl-1H-pyrimidine-4-thione (PubChem CID 106516502) has the molecular formula C17H22N2S and a molecular weight of 286.44 g/mol. Its IUPAC name is 2-tert-butyl-6-(3,4-dimethylphenyl)-5-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-tert-butyl-6-(3,4-dimethylphenyl)-5-methyl-1H-pyrimidine-4-thione
PubChem CID106516502
Molecular FormulaC17H22N2S
Molecular Weight286.44 g/mol
Exact Mass286.15
IUPAC Name2-tert-butyl-6-(3,4-dimethylphenyl)-5-methyl-1H-pyrimidine-4-thione
SMILESCc1ccc(-c2[nH]c(C(C)(C)C)nc(=S)c2C)cc1C
InChIInChI=1S/C17H22N2S/c1-10-7-8-13(9-11(10)2)14-12(3)15(20)19-16(18-14)17(4,5)6/h7-9H,1-6H3,(H,18,19,20)
InChIKeyAWALEGIIGIJKSF-UHFFFAOYSA-N
XLogP5.03
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.44
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(3,4-dimethylphenyl)-5-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-tert-butyl-6-(3,4-dimethylphenyl)-5-methyl-1H-pyrimidine-4-thione (CID 106516502) is 2-tert-butyl-6-(3,4-dimethylphenyl)-5-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-tert-butyl-6-(3,4-dimethylphenyl)-5-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-tert-butyl-6-(3,4-dimethylphenyl)-5-methyl-1H-pyrimidine-4-thione is Cc1ccc(-c2[nH]c(C(C)(C)C)nc(=S)c2C)cc1C.
What is the InChIKey of 2-tert-butyl-6-(3,4-dimethylphenyl)-5-methyl-1H-pyrimidine-4-thione?
The InChIKey is AWALEGIIGIJKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2S/c1-10-7-8-13(9-11(10)2)14-12(3)15(20)19-16(18-14)17(4,5)6/h7-9H,1-6H3,(H,18,19,20).
What are the key properties of 2-tert-butyl-6-(3,4-dimethylphenyl)-5-methyl-1H-pyrimidine-4-thione?
2-tert-butyl-6-(3,4-dimethylphenyl)-5-methyl-1H-pyrimidine-4-thione has a molecular weight of 286.44 g/mol, XLogP of 5.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(3,4-dimethylphenyl)-5-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106516502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).