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

C10H15BrN4S — CID 106480863

IUPAC5-bromo-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-6-thione
SMILESCN1CCN(C)C(c2ncc(Br)c(=S)[nH]2)C1
InChIInChI=1S/C10H15BrN4S/c1-14-3-4-15(2)8(6-14)9-12-5-7(11)10(16)13-9/h5,8H,3-4,6H2,1-2H3,(H,12,13,16)
InChIKeyWBMRETIEMBAGOP-UHFFFAOYSA-N
MW303.23 g/mol
LogP1.82
Rot. Bonds1

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

5-bromo-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-6-thione (PubChem CID 106480863) has the molecular formula C10H15BrN4S and a molecular weight of 303.23 g/mol. Its IUPAC name is 5-bromo-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-bromo-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-6-thione
PubChem CID106480863
Molecular FormulaC10H15BrN4S
Molecular Weight303.23 g/mol
Exact Mass302.02
IUPAC Name5-bromo-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-6-thione
SMILESCN1CCN(C)C(c2ncc(Br)c(=S)[nH]2)C1
InChIInChI=1S/C10H15BrN4S/c1-14-3-4-15(2)8(6-14)9-12-5-7(11)10(16)13-9/h5,8H,3-4,6H2,1-2H3,(H,12,13,16)
InChIKeyWBMRETIEMBAGOP-UHFFFAOYSA-N
XLogP1.82
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 51.82
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-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-6-thione
CID 106480787
5-bromo-2-[2-(diethylamino)ethyl]-1H-pyrimidine-6-thione
CID 106480879
5-bromo-2-[2-(dimethylamino)ethyl]-1H-pyrimidine-6-thione
CID 106480904
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
5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-6-thione
CID 106480944

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-6-thione?
The IUPAC name of 5-bromo-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-6-thione (CID 106480863) is 5-bromo-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-bromo-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-6-thione?
The canonical SMILES for 5-bromo-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-6-thione is CN1CCN(C)C(c2ncc(Br)c(=S)[nH]2)C1.
What is the InChIKey of 5-bromo-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-6-thione?
The InChIKey is WBMRETIEMBAGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN4S/c1-14-3-4-15(2)8(6-14)9-12-5-7(11)10(16)13-9/h5,8H,3-4,6H2,1-2H3,(H,12,13,16).
What are the key properties of 5-bromo-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-6-thione?
5-bromo-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-6-thione has a molecular weight of 303.23 g/mol, XLogP of 1.82, 1 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)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106480863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).