5-bromo-2-(1-ethoxybutyl)-6-propyl-1H-pyrimidine-4-thione

C13H21BrN2OS — CID 106479411

IUPAC5-bromo-2-(1-ethoxybutyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(C(CCC)OCC)nc(=S)c1Br
InChIInChI=1S/C13H21BrN2OS/c1-4-7-9-11(14)13(18)16-12(15-9)10(8-5-2)17-6-3/h10H,4-8H2,1-3H3,(H,15,16,18)
InChIKeyLCJYSOYBPCFFGU-UHFFFAOYSA-N
MW333.30 g/mol
LogP4.73
Rot. Bonds7

About 5-bromo-2-(1-ethoxybutyl)-6-propyl-1H-pyrimidine-4-thione

5-bromo-2-(1-ethoxybutyl)-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106479411) has the molecular formula C13H21BrN2OS and a molecular weight of 333.30 g/mol. Its IUPAC name is 5-bromo-2-(1-ethoxybutyl)-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(1-ethoxybutyl)-6-propyl-1H-pyrimidine-4-thione
PubChem CID106479411
Molecular FormulaC13H21BrN2OS
Molecular Weight333.30 g/mol
Exact Mass332.06
IUPAC Name5-bromo-2-(1-ethoxybutyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(C(CCC)OCC)nc(=S)c1Br
InChIInChI=1S/C13H21BrN2OS/c1-4-7-9-11(14)13(18)16-12(15-9)10(8-5-2)17-6-3/h10H,4-8H2,1-3H3,(H,15,16,18)
InChIKeyLCJYSOYBPCFFGU-UHFFFAOYSA-N
XLogP4.73
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(1-ethoxybutyl)-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(1-ethoxybutyl)-6-propyl-1H-pyrimidine-4-thione (CID 106479411) is 5-bromo-2-(1-ethoxybutyl)-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(1-ethoxybutyl)-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(1-ethoxybutyl)-6-propyl-1H-pyrimidine-4-thione is CCCc1[nH]c(C(CCC)OCC)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(1-ethoxybutyl)-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is LCJYSOYBPCFFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2OS/c1-4-7-9-11(14)13(18)16-12(15-9)10(8-5-2)17-6-3/h10H,4-8H2,1-3H3,(H,15,16,18).
What are the key properties of 5-bromo-2-(1-ethoxybutyl)-6-propyl-1H-pyrimidine-4-thione?
5-bromo-2-(1-ethoxybutyl)-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 333.30 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-ethoxybutyl)-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).