5-(cycloheptyliminomethyl)-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one

C13H19N3O2S — CID 891157

IUPAC5-(cycloheptyliminomethyl)-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
SMILESCn1c(O)c(/C=N/C2CCCCCC2)c(=O)[nH]c1=S
InChIInChI=1S/C13H19N3O2S/c1-16-12(18)10(11(17)15-13(16)19)8-14-9-6-4-2-3-5-7-9/h8-9,18H,2-7H2,1H3,(H,15,17,19)/b14-8+
InChIKeyCOWFDWIDBKBVLI-RIYZIHGNSA-N
MW281.38 g/mol
LogP2.29
Rot. Bonds2

About 5-(cycloheptyliminomethyl)-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one

5-(cycloheptyliminomethyl)-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 891157) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 5-(cycloheptyliminomethyl)-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-(cycloheptyliminomethyl)-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
PubChem CID891157
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name5-(cycloheptyliminomethyl)-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
SMILESCn1c(O)c(/C=N/C2CCCCCC2)c(=O)[nH]c1=S
InChIInChI=1S/C13H19N3O2S/c1-16-12(18)10(11(17)15-13(16)19)8-14-9-6-4-2-3-5-7-9/h8-9,18H,2-7H2,1H3,(H,15,17,19)/b14-8+
InChIKeyCOWFDWIDBKBVLI-RIYZIHGNSA-N
XLogP2.29
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(cycloheptyliminomethyl)-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-(cycloheptyliminomethyl)-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one (CID 891157) is 5-(cycloheptyliminomethyl)-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-(cycloheptyliminomethyl)-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-(cycloheptyliminomethyl)-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one is Cn1c(O)c(/C=N/C2CCCCCC2)c(=O)[nH]c1=S.
What is the InChIKey of 5-(cycloheptyliminomethyl)-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is COWFDWIDBKBVLI-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-16-12(18)10(11(17)15-13(16)19)8-14-9-6-4-2-3-5-7-9/h8-9,18H,2-7H2,1H3,(H,15,17,19)/b14-8+.
What are the key properties of 5-(cycloheptyliminomethyl)-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one?
5-(cycloheptyliminomethyl)-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 281.38 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cycloheptyliminomethyl)-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 891157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).