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

C10H14BrN3S — CID 106480792

IUPAC2-(azepan-1-yl)-5-bromo-1H-pyrimidine-6-thione
SMILESS=c1[nH]c(N2CCCCCC2)ncc1Br
InChIInChI=1S/C10H14BrN3S/c11-8-7-12-10(13-9(8)15)14-5-3-1-2-4-6-14/h7H,1-6H2,(H,12,13,15)
InChIKeyNNDJRPMCFBWYNZ-UHFFFAOYSA-N
MW288.21 g/mol
LogP3.28
Rot. Bonds1

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

2-(azepan-1-yl)-5-bromo-1H-pyrimidine-6-thione (PubChem CID 106480792) has the molecular formula C10H14BrN3S and a molecular weight of 288.21 g/mol. Its IUPAC name is 2-(azepan-1-yl)-5-bromo-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(azepan-1-yl)-5-bromo-1H-pyrimidine-6-thione
PubChem CID106480792
Molecular FormulaC10H14BrN3S
Molecular Weight288.21 g/mol
Exact Mass287.01
IUPAC Name2-(azepan-1-yl)-5-bromo-1H-pyrimidine-6-thione
SMILESS=c1[nH]c(N2CCCCCC2)ncc1Br
InChIInChI=1S/C10H14BrN3S/c11-8-7-12-10(13-9(8)15)14-5-3-1-2-4-6-14/h7H,1-6H2,(H,12,13,15)
InChIKeyNNDJRPMCFBWYNZ-UHFFFAOYSA-N
XLogP3.28
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.21
LogP ≤ 53.28
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)-1H-pyrimidine-6-thione
CID 106476331
5-bromo-2-pyrrolidin-1-yl-1H-pyrimidine-6-thione
CID 106480765
5-bromo-2-piperidin-1-yl-1H-pyrimidine-6-thione
CID 106480794

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-5-bromo-1H-pyrimidine-6-thione?
The IUPAC name of 2-(azepan-1-yl)-5-bromo-1H-pyrimidine-6-thione (CID 106480792) is 2-(azepan-1-yl)-5-bromo-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-(azepan-1-yl)-5-bromo-1H-pyrimidine-6-thione?
The canonical SMILES for 2-(azepan-1-yl)-5-bromo-1H-pyrimidine-6-thione is S=c1[nH]c(N2CCCCCC2)ncc1Br.
What is the InChIKey of 2-(azepan-1-yl)-5-bromo-1H-pyrimidine-6-thione?
The InChIKey is NNDJRPMCFBWYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3S/c11-8-7-12-10(13-9(8)15)14-5-3-1-2-4-6-14/h7H,1-6H2,(H,12,13,15).
What are the key properties of 2-(azepan-1-yl)-5-bromo-1H-pyrimidine-6-thione?
2-(azepan-1-yl)-5-bromo-1H-pyrimidine-6-thione has a molecular weight of 288.21 g/mol, XLogP of 3.28, 1 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-1H-pyrimidine-6-thione is sourced from PubChem (CID 106480792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).