5-bromo-2-(oxan-4-yl)-1H-pyrimidine-6-thione

C9H11BrN2OS — CID 106480931

IUPAC5-bromo-2-(oxan-4-yl)-1H-pyrimidine-6-thione
SMILESS=c1[nH]c(C2CCOCC2)ncc1Br
InChIInChI=1S/C9H11BrN2OS/c10-7-5-11-8(12-9(7)14)6-1-3-13-4-2-6/h5-6H,1-4H2,(H,11,12,14)
InChIKeyZYIFKHOAGLSEBM-UHFFFAOYSA-N
MW275.17 g/mol
LogP2.80
Rot. Bonds1

About 5-bromo-2-(oxan-4-yl)-1H-pyrimidine-6-thione

5-bromo-2-(oxan-4-yl)-1H-pyrimidine-6-thione (PubChem CID 106480931) has the molecular formula C9H11BrN2OS and a molecular weight of 275.17 g/mol. Its IUPAC name is 5-bromo-2-(oxan-4-yl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-bromo-2-(oxan-4-yl)-1H-pyrimidine-6-thione
PubChem CID106480931
Molecular FormulaC9H11BrN2OS
Molecular Weight275.17 g/mol
Exact Mass273.98
IUPAC Name5-bromo-2-(oxan-4-yl)-1H-pyrimidine-6-thione
SMILESS=c1[nH]c(C2CCOCC2)ncc1Br
InChIInChI=1S/C9H11BrN2OS/c10-7-5-11-8(12-9(7)14)6-1-3-13-4-2-6/h5-6H,1-4H2,(H,11,12,14)
InChIKeyZYIFKHOAGLSEBM-UHFFFAOYSA-N
XLogP2.80
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.17
LogP ≤ 52.80
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-4-yl)-1H-pyrimidine-6-thione
CID 106476473
5-bromo-6-methyl-2-(oxan-4-yl)-1H-pyrimidine-4-thione
CID 106479133
5-bromo-2-(3-methoxypropyl)-1H-pyrimidine-6-thione
CID 106480803
5-bromo-2-(oxan-3-yl)-1H-pyrimidine-6-thione
CID 106480932
5-bromo-2-(oxolan-3-yl)-1H-pyrimidine-6-thione
CID 106480967
5-bromo-2-(oxolan-3-ylmethyl)-1H-pyrimidine-6-thione
CID 106481026

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(oxan-4-yl)-1H-pyrimidine-6-thione?
The IUPAC name of 5-bromo-2-(oxan-4-yl)-1H-pyrimidine-6-thione (CID 106480931) is 5-bromo-2-(oxan-4-yl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-bromo-2-(oxan-4-yl)-1H-pyrimidine-6-thione?
The canonical SMILES for 5-bromo-2-(oxan-4-yl)-1H-pyrimidine-6-thione is S=c1[nH]c(C2CCOCC2)ncc1Br.
What is the InChIKey of 5-bromo-2-(oxan-4-yl)-1H-pyrimidine-6-thione?
The InChIKey is ZYIFKHOAGLSEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2OS/c10-7-5-11-8(12-9(7)14)6-1-3-13-4-2-6/h5-6H,1-4H2,(H,11,12,14).
What are the key properties of 5-bromo-2-(oxan-4-yl)-1H-pyrimidine-6-thione?
5-bromo-2-(oxan-4-yl)-1H-pyrimidine-6-thione has a molecular weight of 275.17 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(oxan-4-yl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106480931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).