5-bromo-2-(3,5-difluorophenyl)-6-propyl-1H-pyrimidine-4-thione

C13H11BrF2N2S — CID 106479310

IUPAC5-bromo-2-(3,5-difluorophenyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(-c2cc(F)cc(F)c2)nc(=S)c1Br
InChIInChI=1S/C13H11BrF2N2S/c1-2-3-10-11(14)13(19)18-12(17-10)7-4-8(15)6-9(16)5-7/h4-6H,2-3H2,1H3,(H,17,18,19)
InChIKeyINUBNBHOOBYZDM-UHFFFAOYSA-N
MW345.21 g/mol
LogP4.80
Rot. Bonds3

About 5-bromo-2-(3,5-difluorophenyl)-6-propyl-1H-pyrimidine-4-thione

5-bromo-2-(3,5-difluorophenyl)-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106479310) has the molecular formula C13H11BrF2N2S and a molecular weight of 345.21 g/mol. Its IUPAC name is 5-bromo-2-(3,5-difluorophenyl)-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(3,5-difluorophenyl)-6-propyl-1H-pyrimidine-4-thione
PubChem CID106479310
Molecular FormulaC13H11BrF2N2S
Molecular Weight345.21 g/mol
Exact Mass343.98
IUPAC Name5-bromo-2-(3,5-difluorophenyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(-c2cc(F)cc(F)c2)nc(=S)c1Br
InChIInChI=1S/C13H11BrF2N2S/c1-2-3-10-11(14)13(19)18-12(17-10)7-4-8(15)6-9(16)5-7/h4-6H,2-3H2,1H3,(H,17,18,19)
InChIKeyINUBNBHOOBYZDM-UHFFFAOYSA-N
XLogP4.80
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 54.80
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 5-bromo-2-(3,5-difluorophenyl)-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(3,5-difluorophenyl)-6-propyl-1H-pyrimidine-4-thione (CID 106479310) is 5-bromo-2-(3,5-difluorophenyl)-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(3,5-difluorophenyl)-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(3,5-difluorophenyl)-6-propyl-1H-pyrimidine-4-thione is CCCc1[nH]c(-c2cc(F)cc(F)c2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(3,5-difluorophenyl)-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is INUBNBHOOBYZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF2N2S/c1-2-3-10-11(14)13(19)18-12(17-10)7-4-8(15)6-9(16)5-7/h4-6H,2-3H2,1H3,(H,17,18,19).
What are the key properties of 5-bromo-2-(3,5-difluorophenyl)-6-propyl-1H-pyrimidine-4-thione?
5-bromo-2-(3,5-difluorophenyl)-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 345.21 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3,5-difluorophenyl)-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).