2-tert-butyl-6-(2-chloro-5-fluorophenyl)-5-methyl-1H-pyrimidine-4-thione

C15H16ClFN2S — CID 106523019

IUPAC2-tert-butyl-6-(2-chloro-5-fluorophenyl)-5-methyl-1H-pyrimidine-4-thione
SMILESCc1c(-c2cc(F)ccc2Cl)[nH]c(C(C)(C)C)nc1=S
InChIInChI=1S/C15H16ClFN2S/c1-8-12(10-7-9(17)5-6-11(10)16)18-14(15(2,3)4)19-13(8)20/h5-7H,1-4H3,(H,18,19,20)
InChIKeyBBYYEDJBQAEZKX-UHFFFAOYSA-N
MW310.83 g/mol
LogP5.20
Rot. Bonds1

About 2-tert-butyl-6-(2-chloro-5-fluorophenyl)-5-methyl-1H-pyrimidine-4-thione

2-tert-butyl-6-(2-chloro-5-fluorophenyl)-5-methyl-1H-pyrimidine-4-thione (PubChem CID 106523019) has the molecular formula C15H16ClFN2S and a molecular weight of 310.83 g/mol. Its IUPAC name is 2-tert-butyl-6-(2-chloro-5-fluorophenyl)-5-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-tert-butyl-6-(2-chloro-5-fluorophenyl)-5-methyl-1H-pyrimidine-4-thione
PubChem CID106523019
Molecular FormulaC15H16ClFN2S
Molecular Weight310.83 g/mol
Exact Mass310.07
IUPAC Name2-tert-butyl-6-(2-chloro-5-fluorophenyl)-5-methyl-1H-pyrimidine-4-thione
SMILESCc1c(-c2cc(F)ccc2Cl)[nH]c(C(C)(C)C)nc1=S
InChIInChI=1S/C15H16ClFN2S/c1-8-12(10-7-9(17)5-6-11(10)16)18-14(15(2,3)4)19-13(8)20/h5-7H,1-4H3,(H,18,19,20)
InChIKeyBBYYEDJBQAEZKX-UHFFFAOYSA-N
XLogP5.20
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.83
LogP ≤ 55.20
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-(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-tert-butyl-6-(3,5-dichlorophenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106522652
2-tert-butyl-6-(3-fluoro-4-pyridinyl)-5-methyl-1H-pyrimidine-4-thione
CID 106521615
2-tert-butyl-6-(3,4-dimethylphenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106516502
2-tert-butyl-5-methyl-6-(3-methylphenyl)-1H-pyrimidine-4-thione
CID 106515339
2-tert-butyl-6-(3-ethylphenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106519370
2-tert-butyl-5-methyl-6-(5-methyl-3-pyridinyl)-1H-pyrimidine-4-thione
CID 106520450
6-(2,5-dichlorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
CID 106514926
2-ethyl-6-(4-fluoro-2-methylphenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106514948
6-(5-fluoro-2-methoxyphenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 106518318
2-tert-butyl-5-methyl-6-(3-methyltriazol-4-yl)-1H-pyrimidine-4-thione
CID 114223547

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(2-chloro-5-fluorophenyl)-5-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-tert-butyl-6-(2-chloro-5-fluorophenyl)-5-methyl-1H-pyrimidine-4-thione (CID 106523019) is 2-tert-butyl-6-(2-chloro-5-fluorophenyl)-5-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-tert-butyl-6-(2-chloro-5-fluorophenyl)-5-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-tert-butyl-6-(2-chloro-5-fluorophenyl)-5-methyl-1H-pyrimidine-4-thione is Cc1c(-c2cc(F)ccc2Cl)[nH]c(C(C)(C)C)nc1=S.
What is the InChIKey of 2-tert-butyl-6-(2-chloro-5-fluorophenyl)-5-methyl-1H-pyrimidine-4-thione?
The InChIKey is BBYYEDJBQAEZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN2S/c1-8-12(10-7-9(17)5-6-11(10)16)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-(2-chloro-5-fluorophenyl)-5-methyl-1H-pyrimidine-4-thione?
2-tert-butyl-6-(2-chloro-5-fluorophenyl)-5-methyl-1H-pyrimidine-4-thione has a molecular weight of 310.83 g/mol, XLogP of 5.20, 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-chloro-5-fluorophenyl)-5-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106523019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).