5-(1,3-benzodioxol-5-yliminomethyl)-1-cyclopropyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one

C15H13N3O4S — CID 1396226

IUPAC5-(1,3-benzodioxol-5-yliminomethyl)-1-cyclopropyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(C2CC2)c(O)c1/C=N/c1ccc2c(c1)OCO2
InChIInChI=1S/C15H13N3O4S/c19-13-10(14(20)18(9-2-3-9)15(23)17-13)6-16-8-1-4-11-12(5-8)22-7-21-11/h1,4-6,9,20H,2-3,7H2,(H,17,19,23)/b16-6+
InChIKeyODJYLSGAABJFNA-OMCISZLKSA-N
MW331.35 g/mol
LogP2.43
Rot. Bonds3

About 5-(1,3-benzodioxol-5-yliminomethyl)-1-cyclopropyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one

5-(1,3-benzodioxol-5-yliminomethyl)-1-cyclopropyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 1396226) has the molecular formula C15H13N3O4S and a molecular weight of 331.35 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yliminomethyl)-1-cyclopropyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yliminomethyl)-1-cyclopropyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID1396226
Molecular FormulaC15H13N3O4S
Molecular Weight331.35 g/mol
Exact Mass331.06
IUPAC Name5-(1,3-benzodioxol-5-yliminomethyl)-1-cyclopropyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(C2CC2)c(O)c1/C=N/c1ccc2c(c1)OCO2
InChIInChI=1S/C15H13N3O4S/c19-13-10(14(20)18(9-2-3-9)15(23)17-13)6-16-8-1-4-11-12(5-8)22-7-21-11/h1,4-6,9,20H,2-3,7H2,(H,17,19,23)/b16-6+
InChIKeyODJYLSGAABJFNA-OMCISZLKSA-N
XLogP2.43
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yliminomethyl)-1-cyclopropyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-(1,3-benzodioxol-5-yliminomethyl)-1-cyclopropyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 1396226) is 5-(1,3-benzodioxol-5-yliminomethyl)-1-cyclopropyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yliminomethyl)-1-cyclopropyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-yliminomethyl)-1-cyclopropyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one is O=c1[nH]c(=S)n(C2CC2)c(O)c1/C=N/c1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-yliminomethyl)-1-cyclopropyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is ODJYLSGAABJFNA-OMCISZLKSA-N. The full InChI is InChI=1S/C15H13N3O4S/c19-13-10(14(20)18(9-2-3-9)15(23)17-13)6-16-8-1-4-11-12(5-8)22-7-21-11/h1,4-6,9,20H,2-3,7H2,(H,17,19,23)/b16-6+.
What are the key properties of 5-(1,3-benzodioxol-5-yliminomethyl)-1-cyclopropyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
5-(1,3-benzodioxol-5-yliminomethyl)-1-cyclopropyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 331.35 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yliminomethyl)-1-cyclopropyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 1396226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).