5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-6-thione

C11H17BrN4S — CID 106480944

IUPAC5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-6-thione
SMILESCN1CCN(C)C(Cc2ncc(Br)c(=S)[nH]2)C1
InChIInChI=1S/C11H17BrN4S/c1-15-3-4-16(2)8(7-15)5-10-13-6-9(12)11(17)14-10/h6,8H,3-5,7H2,1-2H3,(H,13,14,17)
InChIKeyFSNWVMYBWTUQIC-UHFFFAOYSA-N
MW317.26 g/mol
LogP1.69
Rot. Bonds2

About 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-6-thione

5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-6-thione (PubChem CID 106480944) has the molecular formula C11H17BrN4S and a molecular weight of 317.26 g/mol. Its IUPAC name is 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-6-thione
PubChem CID106480944
Molecular FormulaC11H17BrN4S
Molecular Weight317.26 g/mol
Exact Mass316.04
IUPAC Name5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-6-thione
SMILESCN1CCN(C)C(Cc2ncc(Br)c(=S)[nH]2)C1
InChIInChI=1S/C11H17BrN4S/c1-15-3-4-16(2)8(7-15)5-10-13-6-9(12)11(17)14-10/h6,8H,3-5,7H2,1-2H3,(H,13,14,17)
InChIKeyFSNWVMYBWTUQIC-UHFFFAOYSA-N
XLogP1.69
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-6-thione
CID 106476402
2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-6-thione
CID 106476487
5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106479069
5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-methyl-1H-pyrimidine-4-thione
CID 106479147
5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-ethyl-1H-pyrimidine-4-thione
CID 106479908
5-bromo-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-6-thione
CID 106480863
5-bromo-2-[2-(diethylamino)ethyl]-1H-pyrimidine-6-thione
CID 106480879
5-bromo-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-6-thione
CID 106480905
5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-6-thione
CID 106480927

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-6-thione?
The IUPAC name of 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-6-thione (CID 106480944) is 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-6-thione?
The canonical SMILES for 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-6-thione is CN1CCN(C)C(Cc2ncc(Br)c(=S)[nH]2)C1.
What is the InChIKey of 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-6-thione?
The InChIKey is FSNWVMYBWTUQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN4S/c1-15-3-4-16(2)8(7-15)5-10-13-6-9(12)11(17)14-10/h6,8H,3-5,7H2,1-2H3,(H,13,14,17).
What are the key properties of 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-6-thione?
5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-6-thione has a molecular weight of 317.26 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-6-thione is sourced from PubChem (CID 106480944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).