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

C10H15BrN2OS — CID 106480950

IUPAC5-bromo-2-(1-ethoxybutyl)-1H-pyrimidine-6-thione
SMILESCCCC(OCC)c1ncc(Br)c(=S)[nH]1
InChIInChI=1S/C10H15BrN2OS/c1-3-5-8(14-4-2)9-12-6-7(11)10(15)13-9/h6,8H,3-5H2,1-2H3,(H,12,13,15)
InChIKeyKARYIGMUEYFELO-UHFFFAOYSA-N
MW291.21 g/mol
LogP3.78
Rot. Bonds5

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

5-bromo-2-(1-ethoxybutyl)-1H-pyrimidine-6-thione (PubChem CID 106480950) has the molecular formula C10H15BrN2OS and a molecular weight of 291.21 g/mol. Its IUPAC name is 5-bromo-2-(1-ethoxybutyl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-bromo-2-(1-ethoxybutyl)-1H-pyrimidine-6-thione
PubChem CID106480950
Molecular FormulaC10H15BrN2OS
Molecular Weight291.21 g/mol
Exact Mass290.01
IUPAC Name5-bromo-2-(1-ethoxybutyl)-1H-pyrimidine-6-thione
SMILESCCCC(OCC)c1ncc(Br)c(=S)[nH]1
InChIInChI=1S/C10H15BrN2OS/c1-3-5-8(14-4-2)9-12-6-7(11)10(15)13-9/h6,8H,3-5H2,1-2H3,(H,12,13,15)
InChIKeyKARYIGMUEYFELO-UHFFFAOYSA-N
XLogP3.78
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.21
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-ethoxypropyl)-1H-pyrimidine-6-thione
CID 106476411
2-(1-methoxybutyl)-1H-pyrimidine-6-thione
CID 106476414
2-(1-ethoxybutyl)-1H-pyrimidine-6-thione
CID 106476494
5-bromo-2-(1-methoxybutyl)-6-methyl-1H-pyrimidine-4-thione
CID 106479080
5-bromo-2-(1-ethoxybutyl)-6-methyl-1H-pyrimidine-4-thione
CID 106479153
5-bromo-2-(propoxymethyl)-1H-pyrimidine-6-thione
CID 106480797
5-bromo-2-(3-methoxypropyl)-1H-pyrimidine-6-thione
CID 106480803
5-bromo-2-(2-ethoxybutan-2-yl)-1H-pyrimidine-6-thione
CID 106480817
5-bromo-2-[cyclopropyl(methoxy)methyl]-1H-pyrimidine-6-thione
CID 106480834
5-bromo-2-(oxolan-2-ylmethyl)-1H-pyrimidine-6-thione
CID 106480843
5-bromo-2-(1-ethoxyethyl)-1H-pyrimidine-6-thione
CID 106480861
5-bromo-2-(1-ethoxypropyl)-1H-pyrimidine-6-thione
CID 106480872

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-ethoxybutyl)-1H-pyrimidine-6-thione?
The IUPAC name of 5-bromo-2-(1-ethoxybutyl)-1H-pyrimidine-6-thione (CID 106480950) is 5-bromo-2-(1-ethoxybutyl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-bromo-2-(1-ethoxybutyl)-1H-pyrimidine-6-thione?
The canonical SMILES for 5-bromo-2-(1-ethoxybutyl)-1H-pyrimidine-6-thione is CCCC(OCC)c1ncc(Br)c(=S)[nH]1.
What is the InChIKey of 5-bromo-2-(1-ethoxybutyl)-1H-pyrimidine-6-thione?
The InChIKey is KARYIGMUEYFELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2OS/c1-3-5-8(14-4-2)9-12-6-7(11)10(15)13-9/h6,8H,3-5H2,1-2H3,(H,12,13,15).
What are the key properties of 5-bromo-2-(1-ethoxybutyl)-1H-pyrimidine-6-thione?
5-bromo-2-(1-ethoxybutyl)-1H-pyrimidine-6-thione has a molecular weight of 291.21 g/mol, XLogP of 3.78, 5 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)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106480950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).