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

C13H18BrN3S — CID 106480280

IUPAC2-(azepan-1-yl)-5-bromo-6-cyclopropyl-1H-pyrimidine-4-thione
SMILESS=c1nc(N2CCCCCC2)[nH]c(C2CC2)c1Br
InChIInChI=1S/C13H18BrN3S/c14-10-11(9-5-6-9)15-13(16-12(10)18)17-7-3-1-2-4-8-17/h9H,1-8H2,(H,15,16,18)
InChIKeyCYFUAIFHHLOMBF-UHFFFAOYSA-N
MW328.28 g/mol
LogP4.16
Rot. Bonds2

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

2-(azepan-1-yl)-5-bromo-6-cyclopropyl-1H-pyrimidine-4-thione (PubChem CID 106480280) has the molecular formula C13H18BrN3S and a molecular weight of 328.28 g/mol. Its IUPAC name is 2-(azepan-1-yl)-5-bromo-6-cyclopropyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(azepan-1-yl)-5-bromo-6-cyclopropyl-1H-pyrimidine-4-thione
PubChem CID106480280
Molecular FormulaC13H18BrN3S
Molecular Weight328.28 g/mol
Exact Mass327.04
IUPAC Name2-(azepan-1-yl)-5-bromo-6-cyclopropyl-1H-pyrimidine-4-thione
SMILESS=c1nc(N2CCCCCC2)[nH]c(C2CC2)c1Br
InChIInChI=1S/C13H18BrN3S/c14-10-11(9-5-6-9)15-13(16-12(10)18)17-7-3-1-2-4-8-17/h9H,1-8H2,(H,15,16,18)
InChIKeyCYFUAIFHHLOMBF-UHFFFAOYSA-N
XLogP4.16
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 54.16
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)-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
2-(azepan-1-yl)-5-bromo-6-tert-butyl-1H-pyrimidine-4-thione
CID 106479528
2-(azepan-1-yl)-5-bromo-6-ethyl-1H-pyrimidine-4-thione
CID 106479760
2-(azepan-1-yl)-5-bromo-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480024
5-bromo-6-cyclopropyl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione
CID 106480253
5-bromo-6-cyclopropyl-2-(dimethylamino)-1H-pyrimidine-4-thione
CID 106480281
5-bromo-6-cyclopropyl-2-(diethylamino)-1H-pyrimidine-4-thione
CID 106480401
2-(azepan-1-yl)-5-bromo-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481061
5-bromo-2-(diethylamino)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481172
2-(azepan-1-yl)-5-bromo-6-cyclopentyl-1H-pyrimidine-4-thione
CID 106482067

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-5-bromo-6-cyclopropyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(azepan-1-yl)-5-bromo-6-cyclopropyl-1H-pyrimidine-4-thione (CID 106480280) is 2-(azepan-1-yl)-5-bromo-6-cyclopropyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(azepan-1-yl)-5-bromo-6-cyclopropyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(azepan-1-yl)-5-bromo-6-cyclopropyl-1H-pyrimidine-4-thione is S=c1nc(N2CCCCCC2)[nH]c(C2CC2)c1Br.
What is the InChIKey of 2-(azepan-1-yl)-5-bromo-6-cyclopropyl-1H-pyrimidine-4-thione?
The InChIKey is CYFUAIFHHLOMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3S/c14-10-11(9-5-6-9)15-13(16-12(10)18)17-7-3-1-2-4-8-17/h9H,1-8H2,(H,15,16,18).
What are the key properties of 2-(azepan-1-yl)-5-bromo-6-cyclopropyl-1H-pyrimidine-4-thione?
2-(azepan-1-yl)-5-bromo-6-cyclopropyl-1H-pyrimidine-4-thione has a molecular weight of 328.28 g/mol, XLogP of 4.16, 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-cyclopropyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).