2-(azepan-1-yl)-5-bromo-6-ethyl-1H-pyrimidine-4-thione

C12H18BrN3S — CID 106479760

IUPAC2-(azepan-1-yl)-5-bromo-6-ethyl-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(N2CCCCCC2)nc(=S)c1Br
InChIInChI=1S/C12H18BrN3S/c1-2-9-10(13)11(17)15-12(14-9)16-7-5-3-4-6-8-16/h2-8H2,1H3,(H,14,15,17)
InChIKeyKNPYCKJLZQQIAI-UHFFFAOYSA-N
MW316.27 g/mol
LogP3.84
Rot. Bonds2

About 2-(azepan-1-yl)-5-bromo-6-ethyl-1H-pyrimidine-4-thione

2-(azepan-1-yl)-5-bromo-6-ethyl-1H-pyrimidine-4-thione (PubChem CID 106479760) has the molecular formula C12H18BrN3S and a molecular weight of 316.27 g/mol. Its IUPAC name is 2-(azepan-1-yl)-5-bromo-6-ethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(azepan-1-yl)-5-bromo-6-ethyl-1H-pyrimidine-4-thione
PubChem CID106479760
Molecular FormulaC12H18BrN3S
Molecular Weight316.27 g/mol
Exact Mass315.04
IUPAC Name2-(azepan-1-yl)-5-bromo-6-ethyl-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(N2CCCCCC2)nc(=S)c1Br
InChIInChI=1S/C12H18BrN3S/c1-2-9-10(13)11(17)15-12(14-9)16-7-5-3-4-6-8-16/h2-8H2,1H3,(H,14,15,17)
InChIKeyKNPYCKJLZQQIAI-UHFFFAOYSA-N
XLogP3.84
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 53.84
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-(azepan-1-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475069
2-(azepan-1-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475325
2-(azepan-1-yl)-6-tert-butyl-1H-pyrimidine-4-thione
CID 106475831
2-(azepan-1-yl)-6-ethyl-1H-pyrimidine-4-thione
CID 106476080
2-(azepan-1-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476845
2-(Azepan-1-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477351
2-(azepan-1-yl)-5-bromo-6-methyl-1H-pyrimidine-4-thione
CID 106479002
5-bromo-6-propyl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione
CID 106479232
5-bromo-2-(diethylamino)-6-propyl-1H-pyrimidine-4-thione
CID 106479381
2-(azepan-1-yl)-5-bromo-6-tert-butyl-1H-pyrimidine-4-thione
CID 106479528
5-bromo-6-ethyl-2-piperidin-1-yl-1H-pyrimidine-4-thione
CID 106479762
5-bromo-2-(diethylamino)-6-ethyl-1H-pyrimidine-4-thione
CID 106479887

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-5-bromo-6-ethyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(azepan-1-yl)-5-bromo-6-ethyl-1H-pyrimidine-4-thione (CID 106479760) is 2-(azepan-1-yl)-5-bromo-6-ethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(azepan-1-yl)-5-bromo-6-ethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(azepan-1-yl)-5-bromo-6-ethyl-1H-pyrimidine-4-thione is CCc1[nH]c(N2CCCCCC2)nc(=S)c1Br.
What is the InChIKey of 2-(azepan-1-yl)-5-bromo-6-ethyl-1H-pyrimidine-4-thione?
The InChIKey is KNPYCKJLZQQIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3S/c1-2-9-10(13)11(17)15-12(14-9)16-7-5-3-4-6-8-16/h2-8H2,1H3,(H,14,15,17).
What are the key properties of 2-(azepan-1-yl)-5-bromo-6-ethyl-1H-pyrimidine-4-thione?
2-(azepan-1-yl)-5-bromo-6-ethyl-1H-pyrimidine-4-thione has a molecular weight of 316.27 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-5-bromo-6-ethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).