2-tert-butyl-6-(2,6-difluoro-3-methylphenyl)-1H-pyrimidine-4-thione

C15H16F2N2S — CID 106520877

IUPAC2-tert-butyl-6-(2,6-difluoro-3-methylphenyl)-1H-pyrimidine-4-thione
SMILESCc1ccc(F)c(-c2cc(=S)nc(C(C)(C)C)[nH]2)c1F
InChIInChI=1S/C15H16F2N2S/c1-8-5-6-9(16)12(13(8)17)10-7-11(20)19-14(18-10)15(2,3)4/h5-7H,1-4H3,(H,18,19,20)
InChIKeyCUMSESJEHWOZBC-UHFFFAOYSA-N
MW294.37 g/mol
LogP4.69
Rot. Bonds1

About 2-tert-butyl-6-(2,6-difluoro-3-methylphenyl)-1H-pyrimidine-4-thione

2-tert-butyl-6-(2,6-difluoro-3-methylphenyl)-1H-pyrimidine-4-thione (PubChem CID 106520877) has the molecular formula C15H16F2N2S and a molecular weight of 294.37 g/mol. Its IUPAC name is 2-tert-butyl-6-(2,6-difluoro-3-methylphenyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-tert-butyl-6-(2,6-difluoro-3-methylphenyl)-1H-pyrimidine-4-thione
PubChem CID106520877
Molecular FormulaC15H16F2N2S
Molecular Weight294.37 g/mol
Exact Mass294.10
IUPAC Name2-tert-butyl-6-(2,6-difluoro-3-methylphenyl)-1H-pyrimidine-4-thione
SMILESCc1ccc(F)c(-c2cc(=S)nc(C(C)(C)C)[nH]2)c1F
InChIInChI=1S/C15H16F2N2S/c1-8-5-6-9(16)12(13(8)17)10-7-11(20)19-14(18-10)15(2,3)4/h5-7H,1-4H3,(H,18,19,20)
InChIKeyCUMSESJEHWOZBC-UHFFFAOYSA-N
XLogP4.69
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 54.69
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-methylthiophen-2-yl)-1H-pyrimidine-4-thione
CID 106519138
2-tert-butyl-6-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione
CID 106516354
2-tert-butyl-6-(2-hydroxyethylamino)-1H-pyrimidine-4-thione
CID 82457419
6-(3-fluoro-4-methylphenyl)-2-methyl-1H-pyrimidine-4-thione
CID 106520272
2-tert-butyl-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-4-thione
CID 106519328
2-tert-butyl-6-quinolin-6-yl-1H-pyrimidine-4-thione
CID 106519638
2-tert-butyl-6-(butylamino)-1H-pyrimidine-4-thione
CID 82457388
2-tert-butyl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475305
2-tert-butyl-6-(4-fluoro-2-methylphenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106514957
6-(2,6-difluorophenyl)-2-phenyl-1H-pyrimidine-4-thione
CID 106518283
2-tert-butyl-6-(3,5-dichlorophenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106522652
2-tert-butyl-6-(tert-butylamino)-1H-pyrimidine-4-thione
CID 82457386

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(2,6-difluoro-3-methylphenyl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-tert-butyl-6-(2,6-difluoro-3-methylphenyl)-1H-pyrimidine-4-thione (CID 106520877) is 2-tert-butyl-6-(2,6-difluoro-3-methylphenyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-tert-butyl-6-(2,6-difluoro-3-methylphenyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-tert-butyl-6-(2,6-difluoro-3-methylphenyl)-1H-pyrimidine-4-thione is Cc1ccc(F)c(-c2cc(=S)nc(C(C)(C)C)[nH]2)c1F.
What is the InChIKey of 2-tert-butyl-6-(2,6-difluoro-3-methylphenyl)-1H-pyrimidine-4-thione?
The InChIKey is CUMSESJEHWOZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2S/c1-8-5-6-9(16)12(13(8)17)10-7-11(20)19-14(18-10)15(2,3)4/h5-7H,1-4H3,(H,18,19,20).
What are the key properties of 2-tert-butyl-6-(2,6-difluoro-3-methylphenyl)-1H-pyrimidine-4-thione?
2-tert-butyl-6-(2,6-difluoro-3-methylphenyl)-1H-pyrimidine-4-thione has a molecular weight of 294.37 g/mol, XLogP of 4.69, 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-(2,6-difluoro-3-methylphenyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106520877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).