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

C15H16Cl2N2S — CID 106522652

IUPAC2-tert-butyl-6-(3,5-dichlorophenyl)-5-methyl-1H-pyrimidine-4-thione
SMILESCc1c(-c2cc(Cl)cc(Cl)c2)[nH]c(C(C)(C)C)nc1=S
InChIInChI=1S/C15H16Cl2N2S/c1-8-12(9-5-10(16)7-11(17)6-9)18-14(15(2,3)4)19-13(8)20/h5-7H,1-4H3,(H,18,19,20)
InChIKeyNYKNCCDUHMGNLU-UHFFFAOYSA-N
MW327.28 g/mol
LogP5.72
Rot. Bonds1

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

2-tert-butyl-6-(3,5-dichlorophenyl)-5-methyl-1H-pyrimidine-4-thione (PubChem CID 106522652) has the molecular formula C15H16Cl2N2S and a molecular weight of 327.28 g/mol. Its IUPAC name is 2-tert-butyl-6-(3,5-dichlorophenyl)-5-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-tert-butyl-6-(3,5-dichlorophenyl)-5-methyl-1H-pyrimidine-4-thione
PubChem CID106522652
Molecular FormulaC15H16Cl2N2S
Molecular Weight327.28 g/mol
Exact Mass326.04
IUPAC Name2-tert-butyl-6-(3,5-dichlorophenyl)-5-methyl-1H-pyrimidine-4-thione
SMILESCc1c(-c2cc(Cl)cc(Cl)c2)[nH]c(C(C)(C)C)nc1=S
InChIInChI=1S/C15H16Cl2N2S/c1-8-12(9-5-10(16)7-11(17)6-9)18-14(15(2,3)4)19-13(8)20/h5-7H,1-4H3,(H,18,19,20)
InChIKeyNYKNCCDUHMGNLU-UHFFFAOYSA-N
XLogP5.72
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.28
LogP ≤ 55.72
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-6-(3,4-dimethylphenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106516502
2-tert-butyl-5-methyl-6-(5-methyl-3-pyridinyl)-1H-pyrimidine-4-thione
CID 106520450
2-tert-butyl-5-methyl-6-(3-methylphenyl)-1H-pyrimidine-4-thione
CID 106515339
2-tert-butyl-6-(2-chloro-5-fluorophenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106523019
6-(3,5-dichlorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
CID 106522685
2-tert-butyl-6-(4-fluoro-2-methylphenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106514957
2-tert-butyl-6-(3-ethylphenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106519370
2-tert-butyl-6-(2,4-difluorophenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106517009
2-tert-butyl-6-(3-fluoro-4-pyridinyl)-5-methyl-1H-pyrimidine-4-thione
CID 106521615
6-(3-chloro-5-fluorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
CID 106521142
2-tert-butyl-5-methyl-6-(3-methyltriazol-4-yl)-1H-pyrimidine-4-thione
CID 114223547
2-(2-methoxypropan-2-yl)-5-methyl-6-phenyl-1H-pyrimidine-4-thione
CID 106482330

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(3,5-dichlorophenyl)-5-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-tert-butyl-6-(3,5-dichlorophenyl)-5-methyl-1H-pyrimidine-4-thione (CID 106522652) is 2-tert-butyl-6-(3,5-dichlorophenyl)-5-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-tert-butyl-6-(3,5-dichlorophenyl)-5-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-tert-butyl-6-(3,5-dichlorophenyl)-5-methyl-1H-pyrimidine-4-thione is Cc1c(-c2cc(Cl)cc(Cl)c2)[nH]c(C(C)(C)C)nc1=S.
What is the InChIKey of 2-tert-butyl-6-(3,5-dichlorophenyl)-5-methyl-1H-pyrimidine-4-thione?
The InChIKey is NYKNCCDUHMGNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N2S/c1-8-12(9-5-10(16)7-11(17)6-9)18-14(15(2,3)4)19-13(8)20/h5-7H,1-4H3,(H,18,19,20).
What are the key properties of 2-tert-butyl-6-(3,5-dichlorophenyl)-5-methyl-1H-pyrimidine-4-thione?
2-tert-butyl-6-(3,5-dichlorophenyl)-5-methyl-1H-pyrimidine-4-thione has a molecular weight of 327.28 g/mol, XLogP of 5.72, 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-(3,5-dichlorophenyl)-5-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106522652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).