5-bromo-6-tert-butyl-2-(diethylamino)-1H-pyrimidine-4-thione

C12H20BrN3S — CID 106479640

IUPAC5-bromo-6-tert-butyl-2-(diethylamino)-1H-pyrimidine-4-thione
SMILESCCN(CC)c1nc(=S)c(Br)c(C(C)(C)C)[nH]1
InChIInChI=1S/C12H20BrN3S/c1-6-16(7-2)11-14-9(12(3,4)5)8(13)10(17)15-11/h6-7H2,1-5H3,(H,14,15,17)
InChIKeyINYPVXJXHPYGAU-UHFFFAOYSA-N
MW318.28 g/mol
LogP4.05
Rot. Bonds3

About 5-bromo-6-tert-butyl-2-(diethylamino)-1H-pyrimidine-4-thione

5-bromo-6-tert-butyl-2-(diethylamino)-1H-pyrimidine-4-thione (PubChem CID 106479640) has the molecular formula C12H20BrN3S and a molecular weight of 318.28 g/mol. Its IUPAC name is 5-bromo-6-tert-butyl-2-(diethylamino)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-tert-butyl-2-(diethylamino)-1H-pyrimidine-4-thione
PubChem CID106479640
Molecular FormulaC12H20BrN3S
Molecular Weight318.28 g/mol
Exact Mass317.06
IUPAC Name5-bromo-6-tert-butyl-2-(diethylamino)-1H-pyrimidine-4-thione
SMILESCCN(CC)c1nc(=S)c(Br)c(C(C)(C)C)[nH]1
InChIInChI=1S/C12H20BrN3S/c1-6-16(7-2)11-14-9(12(3,4)5)8(13)10(17)15-11/h6-7H2,1-5H3,(H,14,15,17)
InChIKeyINYPVXJXHPYGAU-UHFFFAOYSA-N
XLogP4.05
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 54.05
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

6-tert-butyl-2-(dimethylamino)-1H-pyrimidine-4-thione
CID 106475832
6-tert-butyl-2-(diethylamino)-1H-pyrimidine-4-thione
CID 106475950
2-(diethylamino)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476970
2-(diethylamino)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106478229
5-bromo-6-propyl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione
CID 106479232
5-bromo-2-(dimethylamino)-6-propyl-1H-pyrimidine-4-thione
CID 106479258
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-(dimethylamino)-1H-pyrimidine-4-thione
CID 106479529
5-bromo-6-tert-butyl-2-[2-(diethylamino)ethyl]-1H-pyrimidine-4-thione
CID 106479597
5-bromo-6-tert-butyl-2-[(dimethylamino)methyl]-1H-pyrimidine-4-thione
CID 106479652

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-tert-butyl-2-(diethylamino)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-tert-butyl-2-(diethylamino)-1H-pyrimidine-4-thione (CID 106479640) is 5-bromo-6-tert-butyl-2-(diethylamino)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-tert-butyl-2-(diethylamino)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-tert-butyl-2-(diethylamino)-1H-pyrimidine-4-thione is CCN(CC)c1nc(=S)c(Br)c(C(C)(C)C)[nH]1.
What is the InChIKey of 5-bromo-6-tert-butyl-2-(diethylamino)-1H-pyrimidine-4-thione?
The InChIKey is INYPVXJXHPYGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3S/c1-6-16(7-2)11-14-9(12(3,4)5)8(13)10(17)15-11/h6-7H2,1-5H3,(H,14,15,17).
What are the key properties of 5-bromo-6-tert-butyl-2-(diethylamino)-1H-pyrimidine-4-thione?
5-bromo-6-tert-butyl-2-(diethylamino)-1H-pyrimidine-4-thione has a molecular weight of 318.28 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-tert-butyl-2-(diethylamino)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).