5-bromo-2-(3-methoxypropyl)-1H-pyrimidine-6-thione

C8H11BrN2OS — CID 106480803

IUPAC5-bromo-2-(3-methoxypropyl)-1H-pyrimidine-6-thione
SMILESCOCCCc1ncc(Br)c(=S)[nH]1
InChIInChI=1S/C8H11BrN2OS/c1-12-4-2-3-7-10-5-6(9)8(13)11-7/h5H,2-4H2,1H3,(H,10,11,13)
InChIKeyKGKBNVMTNOOQMY-UHFFFAOYSA-N
MW263.16 g/mol
LogP2.48
Rot. Bonds4

About 5-bromo-2-(3-methoxypropyl)-1H-pyrimidine-6-thione

5-bromo-2-(3-methoxypropyl)-1H-pyrimidine-6-thione (PubChem CID 106480803) has the molecular formula C8H11BrN2OS and a molecular weight of 263.16 g/mol. Its IUPAC name is 5-bromo-2-(3-methoxypropyl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-bromo-2-(3-methoxypropyl)-1H-pyrimidine-6-thione
PubChem CID106480803
Molecular FormulaC8H11BrN2OS
Molecular Weight263.16 g/mol
Exact Mass261.98
IUPAC Name5-bromo-2-(3-methoxypropyl)-1H-pyrimidine-6-thione
SMILESCOCCCc1ncc(Br)c(=S)[nH]1
InChIInChI=1S/C8H11BrN2OS/c1-12-4-2-3-7-10-5-6(9)8(13)11-7/h5H,2-4H2,1H3,(H,10,11,13)
InChIKeyKGKBNVMTNOOQMY-UHFFFAOYSA-N
XLogP2.48
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.16
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-methoxypropyl)-1H-pyrimidine-6-thione?
The IUPAC name of 5-bromo-2-(3-methoxypropyl)-1H-pyrimidine-6-thione (CID 106480803) is 5-bromo-2-(3-methoxypropyl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-bromo-2-(3-methoxypropyl)-1H-pyrimidine-6-thione?
The canonical SMILES for 5-bromo-2-(3-methoxypropyl)-1H-pyrimidine-6-thione is COCCCc1ncc(Br)c(=S)[nH]1.
What is the InChIKey of 5-bromo-2-(3-methoxypropyl)-1H-pyrimidine-6-thione?
The InChIKey is KGKBNVMTNOOQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2OS/c1-12-4-2-3-7-10-5-6(9)8(13)11-7/h5H,2-4H2,1H3,(H,10,11,13).
What are the key properties of 5-bromo-2-(3-methoxypropyl)-1H-pyrimidine-6-thione?
5-bromo-2-(3-methoxypropyl)-1H-pyrimidine-6-thione has a molecular weight of 263.16 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-methoxypropyl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106480803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).