5-bromo-2-(diethylamino)-1H-pyrimidine-6-thione

C8H12BrN3S — CID 106480925

IUPAC5-bromo-2-(diethylamino)-1H-pyrimidine-6-thione
SMILESCCN(CC)c1ncc(Br)c(=S)[nH]1
InChIInChI=1S/C8H12BrN3S/c1-3-12(4-2)8-10-5-6(9)7(13)11-8/h5H,3-4H2,1-2H3,(H,10,11,13)
InChIKeySJHLXXHHRNDKOB-UHFFFAOYSA-N
MW262.18 g/mol
LogP2.75
Rot. Bonds3

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

5-bromo-2-(diethylamino)-1H-pyrimidine-6-thione (PubChem CID 106480925) has the molecular formula C8H12BrN3S and a molecular weight of 262.18 g/mol. Its IUPAC name is 5-bromo-2-(diethylamino)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-bromo-2-(diethylamino)-1H-pyrimidine-6-thione
PubChem CID106480925
Molecular FormulaC8H12BrN3S
Molecular Weight262.18 g/mol
Exact Mass260.99
IUPAC Name5-bromo-2-(diethylamino)-1H-pyrimidine-6-thione
SMILESCCN(CC)c1ncc(Br)c(=S)[nH]1
InChIInChI=1S/C8H12BrN3S/c1-3-12(4-2)8-10-5-6(9)7(13)11-8/h5H,3-4H2,1-2H3,(H,10,11,13)
InChIKeySJHLXXHHRNDKOB-UHFFFAOYSA-N
XLogP2.75
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.18
LogP ≤ 52.75
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-amino-5-bromo-1H-pyrimidine-6-thione;ethane
CID 144463213
2-(diethylamino)-1H-pyrimidine-6-thione
CID 106476465
5-bromo-2-(diethylamino)-6-methyl-1H-pyrimidine-4-thione
CID 106479127
5-bromo-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-6-thione
CID 106480764
5-bromo-2-pyrrolidin-1-yl-1H-pyrimidine-6-thione
CID 106480765
5-bromo-2-(dimethylamino)-1H-pyrimidine-6-thione
CID 106480793
5-bromo-2-piperidin-1-yl-1H-pyrimidine-6-thione
CID 106480794
2-amino-5-bromo-1H-pyrimidine-6-thione
CID 129957328

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(diethylamino)-1H-pyrimidine-6-thione?
The IUPAC name of 5-bromo-2-(diethylamino)-1H-pyrimidine-6-thione (CID 106480925) is 5-bromo-2-(diethylamino)-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-bromo-2-(diethylamino)-1H-pyrimidine-6-thione?
The canonical SMILES for 5-bromo-2-(diethylamino)-1H-pyrimidine-6-thione is CCN(CC)c1ncc(Br)c(=S)[nH]1.
What is the InChIKey of 5-bromo-2-(diethylamino)-1H-pyrimidine-6-thione?
The InChIKey is SJHLXXHHRNDKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3S/c1-3-12(4-2)8-10-5-6(9)7(13)11-8/h5H,3-4H2,1-2H3,(H,10,11,13).
What are the key properties of 5-bromo-2-(diethylamino)-1H-pyrimidine-6-thione?
5-bromo-2-(diethylamino)-1H-pyrimidine-6-thione has a molecular weight of 262.18 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(diethylamino)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106480925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).