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

C10H15BrN2OS — CID 106480817

IUPAC5-bromo-2-(2-ethoxybutan-2-yl)-1H-pyrimidine-6-thione
SMILESCCOC(C)(CC)c1ncc(Br)c(=S)[nH]1
InChIInChI=1S/C10H15BrN2OS/c1-4-10(3,14-5-2)9-12-6-7(11)8(15)13-9/h6H,4-5H2,1-3H3,(H,12,13,15)
InChIKeyOQUOQKBYLZNMQT-UHFFFAOYSA-N
MW291.21 g/mol
LogP3.56
Rot. Bonds4

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

5-bromo-2-(2-ethoxybutan-2-yl)-1H-pyrimidine-6-thione (PubChem CID 106480817) has the molecular formula C10H15BrN2OS and a molecular weight of 291.21 g/mol. Its IUPAC name is 5-bromo-2-(2-ethoxybutan-2-yl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-bromo-2-(2-ethoxybutan-2-yl)-1H-pyrimidine-6-thione
PubChem CID106480817
Molecular FormulaC10H15BrN2OS
Molecular Weight291.21 g/mol
Exact Mass290.01
IUPAC Name5-bromo-2-(2-ethoxybutan-2-yl)-1H-pyrimidine-6-thione
SMILESCCOC(C)(CC)c1ncc(Br)c(=S)[nH]1
InChIInChI=1S/C10H15BrN2OS/c1-4-10(3,14-5-2)9-12-6-7(11)8(15)13-9/h6H,4-5H2,1-3H3,(H,12,13,15)
InChIKeyOQUOQKBYLZNMQT-UHFFFAOYSA-N
XLogP3.56
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.21
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-ethoxybutan-2-yl)-1H-pyrimidine-6-thione?
The IUPAC name of 5-bromo-2-(2-ethoxybutan-2-yl)-1H-pyrimidine-6-thione (CID 106480817) is 5-bromo-2-(2-ethoxybutan-2-yl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-bromo-2-(2-ethoxybutan-2-yl)-1H-pyrimidine-6-thione?
The canonical SMILES for 5-bromo-2-(2-ethoxybutan-2-yl)-1H-pyrimidine-6-thione is CCOC(C)(CC)c1ncc(Br)c(=S)[nH]1.
What is the InChIKey of 5-bromo-2-(2-ethoxybutan-2-yl)-1H-pyrimidine-6-thione?
The InChIKey is OQUOQKBYLZNMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2OS/c1-4-10(3,14-5-2)9-12-6-7(11)8(15)13-9/h6H,4-5H2,1-3H3,(H,12,13,15).
What are the key properties of 5-bromo-2-(2-ethoxybutan-2-yl)-1H-pyrimidine-6-thione?
5-bromo-2-(2-ethoxybutan-2-yl)-1H-pyrimidine-6-thione has a molecular weight of 291.21 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-ethoxybutan-2-yl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106480817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).