5-bromo-2-[2-(2-methoxyethoxy)ethyl]-1H-pyrimidine-6-thione

C9H13BrN2O2S — CID 106480837

IUPAC5-bromo-2-[2-(2-methoxyethoxy)ethyl]-1H-pyrimidine-6-thione
SMILESCOCCOCCc1ncc(Br)c(=S)[nH]1
InChIInChI=1S/C9H13BrN2O2S/c1-13-4-5-14-3-2-8-11-6-7(10)9(15)12-8/h6H,2-5H2,1H3,(H,11,12,15)
InChIKeyGZVDQBDJCVRIRT-UHFFFAOYSA-N
MW293.19 g/mol
LogP2.11
Rot. Bonds6

About 5-bromo-2-[2-(2-methoxyethoxy)ethyl]-1H-pyrimidine-6-thione

5-bromo-2-[2-(2-methoxyethoxy)ethyl]-1H-pyrimidine-6-thione (PubChem CID 106480837) has the molecular formula C9H13BrN2O2S and a molecular weight of 293.19 g/mol. Its IUPAC name is 5-bromo-2-[2-(2-methoxyethoxy)ethyl]-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-bromo-2-[2-(2-methoxyethoxy)ethyl]-1H-pyrimidine-6-thione
PubChem CID106480837
Molecular FormulaC9H13BrN2O2S
Molecular Weight293.19 g/mol
Exact Mass291.99
IUPAC Name5-bromo-2-[2-(2-methoxyethoxy)ethyl]-1H-pyrimidine-6-thione
SMILESCOCCOCCc1ncc(Br)c(=S)[nH]1
InChIInChI=1S/C9H13BrN2O2S/c1-13-4-5-14-3-2-8-11-6-7(10)9(15)12-8/h6H,2-5H2,1H3,(H,11,12,15)
InChIKeyGZVDQBDJCVRIRT-UHFFFAOYSA-N
XLogP2.11
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.19
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(2-methoxyethoxy)ethyl]-1H-pyrimidine-6-thione?
The IUPAC name of 5-bromo-2-[2-(2-methoxyethoxy)ethyl]-1H-pyrimidine-6-thione (CID 106480837) is 5-bromo-2-[2-(2-methoxyethoxy)ethyl]-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-bromo-2-[2-(2-methoxyethoxy)ethyl]-1H-pyrimidine-6-thione?
The canonical SMILES for 5-bromo-2-[2-(2-methoxyethoxy)ethyl]-1H-pyrimidine-6-thione is COCCOCCc1ncc(Br)c(=S)[nH]1.
What is the InChIKey of 5-bromo-2-[2-(2-methoxyethoxy)ethyl]-1H-pyrimidine-6-thione?
The InChIKey is GZVDQBDJCVRIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2S/c1-13-4-5-14-3-2-8-11-6-7(10)9(15)12-8/h6H,2-5H2,1H3,(H,11,12,15).
What are the key properties of 5-bromo-2-[2-(2-methoxyethoxy)ethyl]-1H-pyrimidine-6-thione?
5-bromo-2-[2-(2-methoxyethoxy)ethyl]-1H-pyrimidine-6-thione has a molecular weight of 293.19 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(2-methoxyethoxy)ethyl]-1H-pyrimidine-6-thione is sourced from PubChem (CID 106480837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).