5-bromo-6-ethyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione

C11H15BrN2OS — CID 106479802

IUPAC5-bromo-6-ethyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(CC2CCCO2)nc(=S)c1Br
InChIInChI=1S/C11H15BrN2OS/c1-2-8-10(12)11(16)14-9(13-8)6-7-4-3-5-15-7/h7H,2-6H2,1H3,(H,13,14,16)
InChIKeyTVQTUJBCKQEENW-UHFFFAOYSA-N
MW303.23 g/mol
LogP3.19
Rot. Bonds3

About 5-bromo-6-ethyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione

5-bromo-6-ethyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione (PubChem CID 106479802) has the molecular formula C11H15BrN2OS and a molecular weight of 303.23 g/mol. Its IUPAC name is 5-bromo-6-ethyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-ethyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione
PubChem CID106479802
Molecular FormulaC11H15BrN2OS
Molecular Weight303.23 g/mol
Exact Mass302.01
IUPAC Name5-bromo-6-ethyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(CC2CCCO2)nc(=S)c1Br
InChIInChI=1S/C11H15BrN2OS/c1-2-8-10(12)11(16)14-9(13-8)6-7-4-3-5-15-7/h7H,2-6H2,1H3,(H,13,14,16)
InChIKeyTVQTUJBCKQEENW-UHFFFAOYSA-N
XLogP3.19
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 53.19
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-ylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475110
2-(oxolan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475367
6-tert-butyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106475872
6-ethyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106476128
5,6-dimethyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106476650
5-ethyl-6-methyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106476892
2-(Oxolan-2-ylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477395
6-methyl-2-(oxolan-2-ylmethyl)-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477899
6-ethyl-5-methyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106478150
5-bromo-6-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106478994
5-bromo-6-methyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106479051
5-bromo-2-(oxan-2-ylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479251

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-ethyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-ethyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione (CID 106479802) is 5-bromo-6-ethyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-ethyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-ethyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione is CCc1[nH]c(CC2CCCO2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-ethyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione?
The InChIKey is TVQTUJBCKQEENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2OS/c1-2-8-10(12)11(16)14-9(13-8)6-7-4-3-5-15-7/h7H,2-6H2,1H3,(H,13,14,16).
What are the key properties of 5-bromo-6-ethyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione?
5-bromo-6-ethyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione has a molecular weight of 303.23 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-ethyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).