5-bromo-2-(oxan-2-ylmethyl)-1H-pyrimidine-6-thione

C10H13BrN2OS — CID 106480784

IUPAC5-bromo-2-(oxan-2-ylmethyl)-1H-pyrimidine-6-thione
SMILESS=c1[nH]c(CC2CCCCO2)ncc1Br
InChIInChI=1S/C10H13BrN2OS/c11-8-6-12-9(13-10(8)15)5-7-3-1-2-4-14-7/h6-7H,1-5H2,(H,12,13,15)
InChIKeyXPBFULAVSVJQNJ-UHFFFAOYSA-N
MW289.20 g/mol
LogP3.01
Rot. Bonds2

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

5-bromo-2-(oxan-2-ylmethyl)-1H-pyrimidine-6-thione (PubChem CID 106480784) has the molecular formula C10H13BrN2OS and a molecular weight of 289.20 g/mol. Its IUPAC name is 5-bromo-2-(oxan-2-ylmethyl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-bromo-2-(oxan-2-ylmethyl)-1H-pyrimidine-6-thione
PubChem CID106480784
Molecular FormulaC10H13BrN2OS
Molecular Weight289.20 g/mol
Exact Mass287.99
IUPAC Name5-bromo-2-(oxan-2-ylmethyl)-1H-pyrimidine-6-thione
SMILESS=c1[nH]c(CC2CCCCO2)ncc1Br
InChIInChI=1S/C10H13BrN2OS/c11-8-6-12-9(13-10(8)15)5-7-3-1-2-4-14-7/h6-7H,1-5H2,(H,12,13,15)
InChIKeyXPBFULAVSVJQNJ-UHFFFAOYSA-N
XLogP3.01
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.20
LogP ≤ 53.01
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-(oxan-2-ylmethyl)-1H-pyrimidine-6-thione
CID 106476321
5-bromo-6-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106478994
5-bromo-2-(oxolan-2-ylmethyl)-1H-pyrimidine-6-thione
CID 106480843

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(oxan-2-ylmethyl)-1H-pyrimidine-6-thione?
The IUPAC name of 5-bromo-2-(oxan-2-ylmethyl)-1H-pyrimidine-6-thione (CID 106480784) is 5-bromo-2-(oxan-2-ylmethyl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-bromo-2-(oxan-2-ylmethyl)-1H-pyrimidine-6-thione?
The canonical SMILES for 5-bromo-2-(oxan-2-ylmethyl)-1H-pyrimidine-6-thione is S=c1[nH]c(CC2CCCCO2)ncc1Br.
What is the InChIKey of 5-bromo-2-(oxan-2-ylmethyl)-1H-pyrimidine-6-thione?
The InChIKey is XPBFULAVSVJQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2OS/c11-8-6-12-9(13-10(8)15)5-7-3-1-2-4-14-7/h6-7H,1-5H2,(H,12,13,15).
What are the key properties of 5-bromo-2-(oxan-2-ylmethyl)-1H-pyrimidine-6-thione?
5-bromo-2-(oxan-2-ylmethyl)-1H-pyrimidine-6-thione has a molecular weight of 289.20 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(oxan-2-ylmethyl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106480784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).