5-bromo-2-piperidin-1-yl-6-propan-2-yl-1H-pyrimidine-4-thione

C12H18BrN3S — CID 106480026

IUPAC5-bromo-2-piperidin-1-yl-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1[nH]c(N2CCCCC2)nc(=S)c1Br
InChIInChI=1S/C12H18BrN3S/c1-8(2)10-9(13)11(17)15-12(14-10)16-6-4-3-5-7-16/h8H,3-7H2,1-2H3,(H,14,15,17)
InChIKeyAITORPZSVJBMFD-UHFFFAOYSA-N
MW316.27 g/mol
LogP4.02
Rot. Bonds2

About 5-bromo-2-piperidin-1-yl-6-propan-2-yl-1H-pyrimidine-4-thione

5-bromo-2-piperidin-1-yl-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106480026) has the molecular formula C12H18BrN3S and a molecular weight of 316.27 g/mol. Its IUPAC name is 5-bromo-2-piperidin-1-yl-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-piperidin-1-yl-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106480026
Molecular FormulaC12H18BrN3S
Molecular Weight316.27 g/mol
Exact Mass315.04
IUPAC Name5-bromo-2-piperidin-1-yl-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1[nH]c(N2CCCCC2)nc(=S)c1Br
InChIInChI=1S/C12H18BrN3S/c1-8(2)10-9(13)11(17)15-12(14-10)16-6-4-3-5-7-16/h8H,3-7H2,1-2H3,(H,14,15,17)
InChIKeyAITORPZSVJBMFD-UHFFFAOYSA-N
XLogP4.02
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 ≤ 54.02
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-piperidin-1-yl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475327
6-ethyl-2-piperidin-1-yl-1H-pyrimidine-4-thione
CID 106476082
5-ethyl-6-methyl-2-piperidin-1-yl-1H-pyrimidine-4-thione
CID 106476846
6-methyl-2-piperidin-1-yl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477860
6-ethyl-5-methyl-2-piperidin-1-yl-1H-pyrimidine-4-thione
CID 106478110
5-bromo-6-methyl-2-piperidin-1-yl-1H-pyrimidine-4-thione
CID 106479004
5-bromo-2-(diethylamino)-6-propyl-1H-pyrimidine-4-thione
CID 106479381
5-bromo-6-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione
CID 106479497
2-(azepan-1-yl)-5-bromo-6-tert-butyl-1H-pyrimidine-4-thione
CID 106479528
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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-piperidin-1-yl-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-piperidin-1-yl-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106480026) is 5-bromo-2-piperidin-1-yl-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-piperidin-1-yl-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-piperidin-1-yl-6-propan-2-yl-1H-pyrimidine-4-thione is CC(C)c1[nH]c(N2CCCCC2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-piperidin-1-yl-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is AITORPZSVJBMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3S/c1-8(2)10-9(13)11(17)15-12(14-10)16-6-4-3-5-7-16/h8H,3-7H2,1-2H3,(H,14,15,17).
What are the key properties of 5-bromo-2-piperidin-1-yl-6-propan-2-yl-1H-pyrimidine-4-thione?
5-bromo-2-piperidin-1-yl-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 316.27 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-piperidin-1-yl-6-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).