5-bromo-2-(oxolan-2-yl)-1H-pyrimidine-6-thione

C8H9BrN2OS — CID 106481007

IUPAC5-bromo-2-(oxolan-2-yl)-1H-pyrimidine-6-thione
SMILESS=c1[nH]c(C2CCCO2)ncc1Br
InChIInChI=1S/C8H9BrN2OS/c9-5-4-10-7(11-8(5)13)6-2-1-3-12-6/h4,6H,1-3H2,(H,10,11,13)
InChIKeyITCHVRMBAJJQDQ-UHFFFAOYSA-N
MW261.14 g/mol
LogP2.75
Rot. Bonds1

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

5-bromo-2-(oxolan-2-yl)-1H-pyrimidine-6-thione (PubChem CID 106481007) has the molecular formula C8H9BrN2OS and a molecular weight of 261.14 g/mol. Its IUPAC name is 5-bromo-2-(oxolan-2-yl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-bromo-2-(oxolan-2-yl)-1H-pyrimidine-6-thione
PubChem CID106481007
Molecular FormulaC8H9BrN2OS
Molecular Weight261.14 g/mol
Exact Mass259.96
IUPAC Name5-bromo-2-(oxolan-2-yl)-1H-pyrimidine-6-thione
SMILESS=c1[nH]c(C2CCCO2)ncc1Br
InChIInChI=1S/C8H9BrN2OS/c9-5-4-10-7(11-8(5)13)6-2-1-3-12-6/h4,6H,1-3H2,(H,10,11,13)
InChIKeyITCHVRMBAJJQDQ-UHFFFAOYSA-N
XLogP2.75
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.14
LogP ≤ 52.75
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-(oxolan-2-yl)-1H-pyrimidine-6-thione
CID 106476553
5-bromo-6-methyl-2-(oxolan-2-yl)-1H-pyrimidine-4-thione
CID 106479208
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-bromo-1H-pyrimidine-6-thione
CID 106480824
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
5-bromo-2-(1-methoxybutyl)-1H-pyrimidine-6-thione
CID 106480875
5-bromo-2-[cyclopropyl(ethoxy)methyl]-1H-pyrimidine-6-thione
CID 106480917
5-bromo-2-(1-methoxypropyl)-1H-pyrimidine-6-thione
CID 106480947
5-bromo-2-(1-ethoxybutyl)-1H-pyrimidine-6-thione
CID 106480950
5-bromo-2-(2-methyloxolan-2-yl)-1H-pyrimidine-6-thione
CID 106480984
5-bromo-2-(oxolan-3-ylmethyl)-1H-pyrimidine-6-thione
CID 106481026

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(oxolan-2-yl)-1H-pyrimidine-6-thione?
The IUPAC name of 5-bromo-2-(oxolan-2-yl)-1H-pyrimidine-6-thione (CID 106481007) is 5-bromo-2-(oxolan-2-yl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-bromo-2-(oxolan-2-yl)-1H-pyrimidine-6-thione?
The canonical SMILES for 5-bromo-2-(oxolan-2-yl)-1H-pyrimidine-6-thione is S=c1[nH]c(C2CCCO2)ncc1Br.
What is the InChIKey of 5-bromo-2-(oxolan-2-yl)-1H-pyrimidine-6-thione?
The InChIKey is ITCHVRMBAJJQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2OS/c9-5-4-10-7(11-8(5)13)6-2-1-3-12-6/h4,6H,1-3H2,(H,10,11,13).
What are the key properties of 5-bromo-2-(oxolan-2-yl)-1H-pyrimidine-6-thione?
5-bromo-2-(oxolan-2-yl)-1H-pyrimidine-6-thione has a molecular weight of 261.14 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(oxolan-2-yl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106481007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).