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

C9H12BrN3S — CID 106480794

IUPAC5-bromo-2-piperidin-1-yl-1H-pyrimidine-6-thione
SMILESS=c1[nH]c(N2CCCCC2)ncc1Br
InChIInChI=1S/C9H12BrN3S/c10-7-6-11-9(12-8(7)14)13-4-2-1-3-5-13/h6H,1-5H2,(H,11,12,14)
InChIKeyZEVLIBUSHKFNFK-UHFFFAOYSA-N
MW274.19 g/mol
LogP2.89
Rot. Bonds1

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

5-bromo-2-piperidin-1-yl-1H-pyrimidine-6-thione (PubChem CID 106480794) has the molecular formula C9H12BrN3S and a molecular weight of 274.19 g/mol. Its IUPAC name is 5-bromo-2-piperidin-1-yl-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-bromo-2-piperidin-1-yl-1H-pyrimidine-6-thione
PubChem CID106480794
Molecular FormulaC9H12BrN3S
Molecular Weight274.19 g/mol
Exact Mass272.99
IUPAC Name5-bromo-2-piperidin-1-yl-1H-pyrimidine-6-thione
SMILESS=c1[nH]c(N2CCCCC2)ncc1Br
InChIInChI=1S/C9H12BrN3S/c10-7-6-11-9(12-8(7)14)13-4-2-1-3-5-13/h6H,1-5H2,(H,11,12,14)
InChIKeyZEVLIBUSHKFNFK-UHFFFAOYSA-N
XLogP2.89
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 52.89
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-1H-pyrimidine-6-thione
CID 106476332
5-bromo-6-methyl-2-piperidin-1-yl-1H-pyrimidine-4-thione
CID 106479004
5-bromo-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-6-thione
CID 106480764
5-bromo-2-pyrrolidin-1-yl-1H-pyrimidine-6-thione
CID 106480765
2-(azepan-1-yl)-5-bromo-1H-pyrimidine-6-thione
CID 106480792
5-bromo-2-(diethylamino)-1H-pyrimidine-6-thione
CID 106480925

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-piperidin-1-yl-1H-pyrimidine-6-thione?
The IUPAC name of 5-bromo-2-piperidin-1-yl-1H-pyrimidine-6-thione (CID 106480794) is 5-bromo-2-piperidin-1-yl-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-bromo-2-piperidin-1-yl-1H-pyrimidine-6-thione?
The canonical SMILES for 5-bromo-2-piperidin-1-yl-1H-pyrimidine-6-thione is S=c1[nH]c(N2CCCCC2)ncc1Br.
What is the InChIKey of 5-bromo-2-piperidin-1-yl-1H-pyrimidine-6-thione?
The InChIKey is ZEVLIBUSHKFNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3S/c10-7-6-11-9(12-8(7)14)13-4-2-1-3-5-13/h6H,1-5H2,(H,11,12,14).
What are the key properties of 5-bromo-2-piperidin-1-yl-1H-pyrimidine-6-thione?
5-bromo-2-piperidin-1-yl-1H-pyrimidine-6-thione has a molecular weight of 274.19 g/mol, XLogP of 2.89, 1 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-1H-pyrimidine-6-thione is sourced from PubChem (CID 106480794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).