5-bromo-2-[(dimethylamino)methyl]-1H-pyrimidine-6-thione

C7H10BrN3S — CID 106480936

IUPAC5-bromo-2-[(dimethylamino)methyl]-1H-pyrimidine-6-thione
SMILESCN(C)Cc1ncc(Br)c(=S)[nH]1
InChIInChI=1S/C7H10BrN3S/c1-11(2)4-6-9-3-5(8)7(12)10-6/h3H,4H2,1-2H3,(H,9,10,12)
InChIKeyLGIRUKDVOTTZTP-UHFFFAOYSA-N
MW248.15 g/mol
LogP1.96
Rot. Bonds2

About 5-bromo-2-[(dimethylamino)methyl]-1H-pyrimidine-6-thione

5-bromo-2-[(dimethylamino)methyl]-1H-pyrimidine-6-thione (PubChem CID 106480936) has the molecular formula C7H10BrN3S and a molecular weight of 248.15 g/mol. Its IUPAC name is 5-bromo-2-[(dimethylamino)methyl]-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-bromo-2-[(dimethylamino)methyl]-1H-pyrimidine-6-thione
PubChem CID106480936
Molecular FormulaC7H10BrN3S
Molecular Weight248.15 g/mol
Exact Mass246.98
IUPAC Name5-bromo-2-[(dimethylamino)methyl]-1H-pyrimidine-6-thione
SMILESCN(C)Cc1ncc(Br)c(=S)[nH]1
InChIInChI=1S/C7H10BrN3S/c1-11(2)4-6-9-3-5(8)7(12)10-6/h3H,4H2,1-2H3,(H,9,10,12)
InChIKeyLGIRUKDVOTTZTP-UHFFFAOYSA-N
XLogP1.96
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.15
LogP ≤ 51.96
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

5-bromo-2-methyl-1H-pyrimidine-6-thione
CID 121602215
2-[(dimethylamino)methyl]-1H-pyrimidine-6-thione
CID 106476479
5-bromo-2-[(dimethylamino)methyl]-6-methyl-1H-pyrimidine-4-thione
CID 106479140
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-propyl-1H-pyrimidine-6-thione
CID 121602271
5-bromo-2-propan-2-yl-1H-pyrimidine-6-thione
CID 121602273
5-bromo-2-ethyl-1H-pyrimidine-6-thione
CID 121602275

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(dimethylamino)methyl]-1H-pyrimidine-6-thione?
The IUPAC name of 5-bromo-2-[(dimethylamino)methyl]-1H-pyrimidine-6-thione (CID 106480936) is 5-bromo-2-[(dimethylamino)methyl]-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-bromo-2-[(dimethylamino)methyl]-1H-pyrimidine-6-thione?
The canonical SMILES for 5-bromo-2-[(dimethylamino)methyl]-1H-pyrimidine-6-thione is CN(C)Cc1ncc(Br)c(=S)[nH]1.
What is the InChIKey of 5-bromo-2-[(dimethylamino)methyl]-1H-pyrimidine-6-thione?
The InChIKey is LGIRUKDVOTTZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrN3S/c1-11(2)4-6-9-3-5(8)7(12)10-6/h3H,4H2,1-2H3,(H,9,10,12).
What are the key properties of 5-bromo-2-[(dimethylamino)methyl]-1H-pyrimidine-6-thione?
5-bromo-2-[(dimethylamino)methyl]-1H-pyrimidine-6-thione has a molecular weight of 248.15 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(dimethylamino)methyl]-1H-pyrimidine-6-thione is sourced from PubChem (CID 106480936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).