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

C11H19N3OS — CID 82457407

IUPAC2-tert-butyl-6-(2-methoxyethylamino)-1H-pyrimidine-4-thione
SMILESCOCCNc1cc(=S)nc(C(C)(C)C)[nH]1
InChIInChI=1S/C11H19N3OS/c1-11(2,3)10-13-8(7-9(16)14-10)12-5-6-15-4/h7H,5-6H2,1-4H3,(H2,12,13,14,16)
InChIKeyIMYZCEVHWUDBIS-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.49
Rot. Bonds4

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

2-tert-butyl-6-(2-methoxyethylamino)-1H-pyrimidine-4-thione (PubChem CID 82457407) has the molecular formula C11H19N3OS and a molecular weight of 241.36 g/mol. Its IUPAC name is 2-tert-butyl-6-(2-methoxyethylamino)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-tert-butyl-6-(2-methoxyethylamino)-1H-pyrimidine-4-thione
PubChem CID82457407
Molecular FormulaC11H19N3OS
Molecular Weight241.36 g/mol
Exact Mass241.12
IUPAC Name2-tert-butyl-6-(2-methoxyethylamino)-1H-pyrimidine-4-thione
SMILESCOCCNc1cc(=S)nc(C(C)(C)C)[nH]1
InChIInChI=1S/C11H19N3OS/c1-11(2,3)10-13-8(7-9(16)14-10)12-5-6-15-4/h7H,5-6H2,1-4H3,(H2,12,13,14,16)
InChIKeyIMYZCEVHWUDBIS-UHFFFAOYSA-N
XLogP2.49
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(2-methoxyethylamino)-1H-pyrimidine-4-thione?
The IUPAC name of 2-tert-butyl-6-(2-methoxyethylamino)-1H-pyrimidine-4-thione (CID 82457407) is 2-tert-butyl-6-(2-methoxyethylamino)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-tert-butyl-6-(2-methoxyethylamino)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-tert-butyl-6-(2-methoxyethylamino)-1H-pyrimidine-4-thione is COCCNc1cc(=S)nc(C(C)(C)C)[nH]1.
What is the InChIKey of 2-tert-butyl-6-(2-methoxyethylamino)-1H-pyrimidine-4-thione?
The InChIKey is IMYZCEVHWUDBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3OS/c1-11(2,3)10-13-8(7-9(16)14-10)12-5-6-15-4/h7H,5-6H2,1-4H3,(H2,12,13,14,16).
What are the key properties of 2-tert-butyl-6-(2-methoxyethylamino)-1H-pyrimidine-4-thione?
2-tert-butyl-6-(2-methoxyethylamino)-1H-pyrimidine-4-thione has a molecular weight of 241.36 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(2-methoxyethylamino)-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).