6-amino-1-(2-ethoxyphenyl)-2-sulfanylidenepyrimidin-4-one

C12H13N3O2S — CID 19576799

IUPAC6-amino-1-(2-ethoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCCOc1ccccc1-n1c(N)cc(=O)[nH]c1=S
InChIInChI=1S/C12H13N3O2S/c1-2-17-9-6-4-3-5-8(9)15-10(13)7-11(16)14-12(15)18/h3-7H,2,13H2,1H3,(H,14,16,18)
InChIKeyAWPNVNXDGQLGFJ-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.88
Rot. Bonds3

About 6-amino-1-(2-ethoxyphenyl)-2-sulfanylidenepyrimidin-4-one

6-amino-1-(2-ethoxyphenyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 19576799) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 6-amino-1-(2-ethoxyphenyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-amino-1-(2-ethoxyphenyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID19576799
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name6-amino-1-(2-ethoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCCOc1ccccc1-n1c(N)cc(=O)[nH]c1=S
InChIInChI=1S/C12H13N3O2S/c1-2-17-9-6-4-3-5-8(9)15-10(13)7-11(16)14-12(15)18/h3-7H,2,13H2,1H3,(H,14,16,18)
InChIKeyAWPNVNXDGQLGFJ-UHFFFAOYSA-N
XLogP1.88
TPSA73.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.88
H-Bond Donors ≤ 52
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-ethoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-amino-1-(2-ethoxyphenyl)-2-sulfanylidenepyrimidin-4-one (CID 19576799) is 6-amino-1-(2-ethoxyphenyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-amino-1-(2-ethoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-amino-1-(2-ethoxyphenyl)-2-sulfanylidenepyrimidin-4-one is CCOc1ccccc1-n1c(N)cc(=O)[nH]c1=S.
What is the InChIKey of 6-amino-1-(2-ethoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is AWPNVNXDGQLGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-2-17-9-6-4-3-5-8(9)15-10(13)7-11(16)14-12(15)18/h3-7H,2,13H2,1H3,(H,14,16,18).
What are the key properties of 6-amino-1-(2-ethoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
6-amino-1-(2-ethoxyphenyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 263.32 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(2-ethoxyphenyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 19576799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).