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

C13H20BrN3S — CID 106480024

IUPAC2-(azepan-1-yl)-5-bromo-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1[nH]c(N2CCCCCC2)nc(=S)c1Br
InChIInChI=1S/C13H20BrN3S/c1-9(2)11-10(14)12(18)16-13(15-11)17-7-5-3-4-6-8-17/h9H,3-8H2,1-2H3,(H,15,16,18)
InChIKeyGLMYNCNAXMHPCN-UHFFFAOYSA-N
MW330.30 g/mol
LogP4.41
Rot. Bonds2

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

2-(azepan-1-yl)-5-bromo-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106480024) has the molecular formula C13H20BrN3S and a molecular weight of 330.30 g/mol. Its IUPAC name is 2-(azepan-1-yl)-5-bromo-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(azepan-1-yl)-5-bromo-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106480024
Molecular FormulaC13H20BrN3S
Molecular Weight330.30 g/mol
Exact Mass329.06
IUPAC Name2-(azepan-1-yl)-5-bromo-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1[nH]c(N2CCCCCC2)nc(=S)c1Br
InChIInChI=1S/C13H20BrN3S/c1-9(2)11-10(14)12(18)16-13(15-11)17-7-5-3-4-6-8-17/h9H,3-8H2,1-2H3,(H,15,16,18)
InChIKeyGLMYNCNAXMHPCN-UHFFFAOYSA-N
XLogP4.41
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-(azepan-1-yl)-5-bromo-6-propan-2-yl-1H-pyrimidine-4-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-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
2-(azepan-1-yl)-5-bromo-6-ethyl-1H-pyrimidine-4-thione
CID 106479760
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
5-bromo-6-propan-2-yl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione
CID 106479998

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-5-bromo-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(azepan-1-yl)-5-bromo-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106480024) is 2-(azepan-1-yl)-5-bromo-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(azepan-1-yl)-5-bromo-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(azepan-1-yl)-5-bromo-6-propan-2-yl-1H-pyrimidine-4-thione is CC(C)c1[nH]c(N2CCCCCC2)nc(=S)c1Br.
What is the InChIKey of 2-(azepan-1-yl)-5-bromo-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is GLMYNCNAXMHPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3S/c1-9(2)11-10(14)12(18)16-13(15-11)17-7-5-3-4-6-8-17/h9H,3-8H2,1-2H3,(H,15,16,18).
What are the key properties of 2-(azepan-1-yl)-5-bromo-6-propan-2-yl-1H-pyrimidine-4-thione?
2-(azepan-1-yl)-5-bromo-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 330.30 g/mol, XLogP of 4.41, 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-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).