6-amino-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one

C12H13N3O2S — CID 4871084

IUPAC6-amino-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one
SMILESNc1cc(=O)[nH]c(=S)n1CCc1ccc(O)cc1
InChIInChI=1S/C12H13N3O2S/c13-10-7-11(17)14-12(18)15(10)6-5-8-1-3-9(16)4-2-8/h1-4,7,16H,5-6,13H2,(H,14,17,18)
InChIKeyLJHSFZCKVXGOCL-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.44
Rot. Bonds3

About 6-amino-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one

6-amino-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 4871084) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 6-amino-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-amino-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID4871084
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name6-amino-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one
SMILESNc1cc(=O)[nH]c(=S)n1CCc1ccc(O)cc1
InChIInChI=1S/C12H13N3O2S/c13-10-7-11(17)14-12(18)15(10)6-5-8-1-3-9(16)4-2-8/h1-4,7,16H,5-6,13H2,(H,14,17,18)
InChIKeyLJHSFZCKVXGOCL-UHFFFAOYSA-N
XLogP1.44
TPSA84.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-amino-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one (CID 4871084) is 6-amino-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-amino-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-amino-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one is Nc1cc(=O)[nH]c(=S)n1CCc1ccc(O)cc1.
What is the InChIKey of 6-amino-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is LJHSFZCKVXGOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c13-10-7-11(17)14-12(18)15(10)6-5-8-1-3-9(16)4-2-8/h1-4,7,16H,5-6,13H2,(H,14,17,18).
What are the key properties of 6-amino-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one?
6-amino-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 263.32 g/mol, XLogP of 1.44, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 4871084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).