2-(2-bromo-3,4-difluorophenyl)-6-tert-butyl-1H-pyrimidine-4-thione

C14H13BrF2N2S — CID 107541422

IUPAC2-(2-bromo-3,4-difluorophenyl)-6-tert-butyl-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(-c2ccc(F)c(F)c2Br)[nH]1
InChIInChI=1S/C14H13BrF2N2S/c1-14(2,3)9-6-10(20)19-13(18-9)7-4-5-8(16)12(17)11(7)15/h4-6H,1-3H3,(H,18,19,20)
InChIKeyFEQAQVJJGHARML-UHFFFAOYSA-N
MW359.24 g/mol
LogP5.14
Rot. Bonds1

About 2-(2-bromo-3,4-difluorophenyl)-6-tert-butyl-1H-pyrimidine-4-thione

2-(2-bromo-3,4-difluorophenyl)-6-tert-butyl-1H-pyrimidine-4-thione (PubChem CID 107541422) has the molecular formula C14H13BrF2N2S and a molecular weight of 359.24 g/mol. Its IUPAC name is 2-(2-bromo-3,4-difluorophenyl)-6-tert-butyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(2-bromo-3,4-difluorophenyl)-6-tert-butyl-1H-pyrimidine-4-thione
PubChem CID107541422
Molecular FormulaC14H13BrF2N2S
Molecular Weight359.24 g/mol
Exact Mass358.00
IUPAC Name2-(2-bromo-3,4-difluorophenyl)-6-tert-butyl-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(-c2ccc(F)c(F)c2Br)[nH]1
InChIInChI=1S/C14H13BrF2N2S/c1-14(2,3)9-6-10(20)19-13(18-9)7-4-5-8(16)12(17)11(7)15/h4-6H,1-3H3,(H,18,19,20)
InChIKeyFEQAQVJJGHARML-UHFFFAOYSA-N
XLogP5.14
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.24
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3,4-difluorophenyl)-6-tert-butyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(2-bromo-3,4-difluorophenyl)-6-tert-butyl-1H-pyrimidine-4-thione (CID 107541422) is 2-(2-bromo-3,4-difluorophenyl)-6-tert-butyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(2-bromo-3,4-difluorophenyl)-6-tert-butyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(2-bromo-3,4-difluorophenyl)-6-tert-butyl-1H-pyrimidine-4-thione is CC(C)(C)c1cc(=S)nc(-c2ccc(F)c(F)c2Br)[nH]1.
What is the InChIKey of 2-(2-bromo-3,4-difluorophenyl)-6-tert-butyl-1H-pyrimidine-4-thione?
The InChIKey is FEQAQVJJGHARML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF2N2S/c1-14(2,3)9-6-10(20)19-13(18-9)7-4-5-8(16)12(17)11(7)15/h4-6H,1-3H3,(H,18,19,20).
What are the key properties of 2-(2-bromo-3,4-difluorophenyl)-6-tert-butyl-1H-pyrimidine-4-thione?
2-(2-bromo-3,4-difluorophenyl)-6-tert-butyl-1H-pyrimidine-4-thione has a molecular weight of 359.24 g/mol, XLogP of 5.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3,4-difluorophenyl)-6-tert-butyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 107541422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).