1-ethyl-6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one

C14H15N3O3S — CID 890084

IUPAC1-ethyl-6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCCn1c(O)c(/C=N/c2cccc(OC)c2)c(=O)[nH]c1=S
InChIInChI=1S/C14H15N3O3S/c1-3-17-13(19)11(12(18)16-14(17)21)8-15-9-5-4-6-10(7-9)20-2/h4-8,19H,3H2,1-2H3,(H,16,18,21)/b15-8+
InChIKeyTVDXZWMGFUBFRM-OVCLIPMQSA-N
MW305.36 g/mol
LogP2.39
Rot. Bonds4

About 1-ethyl-6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one

1-ethyl-6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 890084) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 1-ethyl-6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-ethyl-6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID890084
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name1-ethyl-6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCCn1c(O)c(/C=N/c2cccc(OC)c2)c(=O)[nH]c1=S
InChIInChI=1S/C14H15N3O3S/c1-3-17-13(19)11(12(18)16-14(17)21)8-15-9-5-4-6-10(7-9)20-2/h4-8,19H,3H2,1-2H3,(H,16,18,21)/b15-8+
InChIKeyTVDXZWMGFUBFRM-OVCLIPMQSA-N
XLogP2.39
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-ethyl-6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-ethyl-6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one (CID 890084) is 1-ethyl-6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-ethyl-6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-ethyl-6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one is CCn1c(O)c(/C=N/c2cccc(OC)c2)c(=O)[nH]c1=S.
What is the InChIKey of 1-ethyl-6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is TVDXZWMGFUBFRM-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-3-17-13(19)11(12(18)16-14(17)21)8-15-9-5-4-6-10(7-9)20-2/h4-8,19H,3H2,1-2H3,(H,16,18,21)/b15-8+.
What are the key properties of 1-ethyl-6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
1-ethyl-6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 305.36 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 890084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).