6-[2-(2-hydroxyethoxy)ethylamino]-2-propan-2-yl-1H-pyrimidine-4-thione

C11H19N3O2S — CID 82457276

IUPAC6-[2-(2-hydroxyethoxy)ethylamino]-2-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1nc(=S)cc(NCCOCCO)[nH]1
InChIInChI=1S/C11H19N3O2S/c1-8(2)11-13-9(7-10(17)14-11)12-3-5-16-6-4-15/h7-8,15H,3-6H2,1-2H3,(H2,12,13,14,17)
InChIKeyQZFHHWGRUNYEME-UHFFFAOYSA-N
MW257.36 g/mol
LogP1.68
Rot. Bonds7

About 6-[2-(2-hydroxyethoxy)ethylamino]-2-propan-2-yl-1H-pyrimidine-4-thione

6-[2-(2-hydroxyethoxy)ethylamino]-2-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 82457276) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is 6-[2-(2-hydroxyethoxy)ethylamino]-2-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-[2-(2-hydroxyethoxy)ethylamino]-2-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID82457276
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name6-[2-(2-hydroxyethoxy)ethylamino]-2-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1nc(=S)cc(NCCOCCO)[nH]1
InChIInChI=1S/C11H19N3O2S/c1-8(2)11-13-9(7-10(17)14-11)12-3-5-16-6-4-15/h7-8,15H,3-6H2,1-2H3,(H2,12,13,14,17)
InChIKeyQZFHHWGRUNYEME-UHFFFAOYSA-N
XLogP1.68
TPSA70.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 6-[2-(2-hydroxyethoxy)ethylamino]-2-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 6-[2-(2-hydroxyethoxy)ethylamino]-2-propan-2-yl-1H-pyrimidine-4-thione (CID 82457276) is 6-[2-(2-hydroxyethoxy)ethylamino]-2-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-[2-(2-hydroxyethoxy)ethylamino]-2-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-[2-(2-hydroxyethoxy)ethylamino]-2-propan-2-yl-1H-pyrimidine-4-thione is CC(C)c1nc(=S)cc(NCCOCCO)[nH]1.
What is the InChIKey of 6-[2-(2-hydroxyethoxy)ethylamino]-2-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is QZFHHWGRUNYEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-8(2)11-13-9(7-10(17)14-11)12-3-5-16-6-4-15/h7-8,15H,3-6H2,1-2H3,(H2,12,13,14,17).
What are the key properties of 6-[2-(2-hydroxyethoxy)ethylamino]-2-propan-2-yl-1H-pyrimidine-4-thione?
6-[2-(2-hydroxyethoxy)ethylamino]-2-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 257.36 g/mol, XLogP of 1.68, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-hydroxyethoxy)ethylamino]-2-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).