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

C14H22BrN3S — CID 106479528

IUPAC2-(azepan-1-yl)-5-bromo-6-tert-butyl-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1[nH]c(N2CCCCCC2)nc(=S)c1Br
InChIInChI=1S/C14H22BrN3S/c1-14(2,3)11-10(15)12(19)17-13(16-11)18-8-6-4-5-7-9-18/h4-9H2,1-3H3,(H,16,17,19)
InChIKeyLNCYCYUKFUFACX-UHFFFAOYSA-N
MW344.32 g/mol
LogP4.58
Rot. Bonds1

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

2-(azepan-1-yl)-5-bromo-6-tert-butyl-1H-pyrimidine-4-thione (PubChem CID 106479528) has the molecular formula C14H22BrN3S and a molecular weight of 344.32 g/mol. Its IUPAC name is 2-(azepan-1-yl)-5-bromo-6-tert-butyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(azepan-1-yl)-5-bromo-6-tert-butyl-1H-pyrimidine-4-thione
PubChem CID106479528
Molecular FormulaC14H22BrN3S
Molecular Weight344.32 g/mol
Exact Mass343.07
IUPAC Name2-(azepan-1-yl)-5-bromo-6-tert-butyl-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1[nH]c(N2CCCCCC2)nc(=S)c1Br
InChIInChI=1S/C14H22BrN3S/c1-14(2,3)11-10(15)12(19)17-13(16-11)18-8-6-4-5-7-9-18/h4-9H2,1-3H3,(H,16,17,19)
InChIKeyLNCYCYUKFUFACX-UHFFFAOYSA-N
XLogP4.58
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 54.58
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-tert-butyl-1H-pyrimidine-4-thione
CID 106475831
2-(azepan-1-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476845
2-(azepan-1-yl)-5-bromo-6-methyl-1H-pyrimidine-4-thione
CID 106479002
5-bromo-6-tert-butyl-2-(dimethylamino)-1H-pyrimidine-4-thione
CID 106479529
5-bromo-6-tert-butyl-2-(diethylamino)-1H-pyrimidine-4-thione
CID 106479640
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
2-(azepan-1-yl)-5-bromo-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480024
5-bromo-2-piperidin-1-yl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480026
2-(azepan-1-yl)-5-bromo-6-cyclopropyl-1H-pyrimidine-4-thione
CID 106480280
2-(azepan-1-yl)-5-bromo-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481061
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-tert-butyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(azepan-1-yl)-5-bromo-6-tert-butyl-1H-pyrimidine-4-thione (CID 106479528) is 2-(azepan-1-yl)-5-bromo-6-tert-butyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(azepan-1-yl)-5-bromo-6-tert-butyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(azepan-1-yl)-5-bromo-6-tert-butyl-1H-pyrimidine-4-thione is CC(C)(C)c1[nH]c(N2CCCCCC2)nc(=S)c1Br.
What is the InChIKey of 2-(azepan-1-yl)-5-bromo-6-tert-butyl-1H-pyrimidine-4-thione?
The InChIKey is LNCYCYUKFUFACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3S/c1-14(2,3)11-10(15)12(19)17-13(16-11)18-8-6-4-5-7-9-18/h4-9H2,1-3H3,(H,16,17,19).
What are the key properties of 2-(azepan-1-yl)-5-bromo-6-tert-butyl-1H-pyrimidine-4-thione?
2-(azepan-1-yl)-5-bromo-6-tert-butyl-1H-pyrimidine-4-thione has a molecular weight of 344.32 g/mol, XLogP of 4.58, 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-6-tert-butyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).