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

C12H21N3S — CID 106475950

IUPAC6-tert-butyl-2-(diethylamino)-1H-pyrimidine-4-thione
SMILESCCN(CC)c1nc(=S)cc(C(C)(C)C)[nH]1
InChIInChI=1S/C12H21N3S/c1-6-15(7-2)11-13-9(12(3,4)5)8-10(16)14-11/h8H,6-7H2,1-5H3,(H,13,14,16)
InChIKeyAMZZFXUQCZPQMU-UHFFFAOYSA-N
MW239.39 g/mol
LogP3.28
Rot. Bonds3

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

6-tert-butyl-2-(diethylamino)-1H-pyrimidine-4-thione (PubChem CID 106475950) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 6-tert-butyl-2-(diethylamino)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-(diethylamino)-1H-pyrimidine-4-thione
PubChem CID106475950
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name6-tert-butyl-2-(diethylamino)-1H-pyrimidine-4-thione
SMILESCCN(CC)c1nc(=S)cc(C(C)(C)C)[nH]1
InChIInChI=1S/C12H21N3S/c1-6-15(7-2)11-13-9(12(3,4)5)8-10(16)14-11/h8H,6-7H2,1-5H3,(H,13,14,16)
InChIKeyAMZZFXUQCZPQMU-UHFFFAOYSA-N
XLogP3.28
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 53.28
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-pyrrolidin-1-ylpyrimidine-4-thiol
CID 33701674
6-propyl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione
CID 106475047
2-(dimethylamino)-6-propyl-1H-pyrimidine-4-thione
CID 106475070
2-(diethylamino)-6-propyl-1H-pyrimidine-4-thione
CID 106475190
6-propan-2-yl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione
CID 106475303
2-(dimethylamino)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475326
2-(diethylamino)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475443
6-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione
CID 106475804
2-(azepan-1-yl)-6-tert-butyl-1H-pyrimidine-4-thione
CID 106475831
6-tert-butyl-2-(dimethylamino)-1H-pyrimidine-4-thione
CID 106475832
6-tert-butyl-2-[2-(dimethylamino)ethyl]-1H-pyrimidine-4-thione
CID 106475929
6-tert-butyl-2-[(dimethylamino)methyl]-1H-pyrimidine-4-thione
CID 106475965

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(diethylamino)-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-(diethylamino)-1H-pyrimidine-4-thione (CID 106475950) is 6-tert-butyl-2-(diethylamino)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-(diethylamino)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-(diethylamino)-1H-pyrimidine-4-thione is CCN(CC)c1nc(=S)cc(C(C)(C)C)[nH]1.
What is the InChIKey of 6-tert-butyl-2-(diethylamino)-1H-pyrimidine-4-thione?
The InChIKey is AMZZFXUQCZPQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-6-15(7-2)11-13-9(12(3,4)5)8-10(16)14-11/h8H,6-7H2,1-5H3,(H,13,14,16).
What are the key properties of 6-tert-butyl-2-(diethylamino)-1H-pyrimidine-4-thione?
6-tert-butyl-2-(diethylamino)-1H-pyrimidine-4-thione has a molecular weight of 239.39 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(diethylamino)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).