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

C18H16N4O3S — CID 1397372

IUPAC5-[(3-aminophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccc(-n2c(O)c(/C=N/c3cccc(N)c3)c(=O)[nH]c2=S)cc1
InChIInChI=1S/C18H16N4O3S/c1-25-14-7-5-13(6-8-14)22-17(24)15(16(23)21-18(22)26)10-20-12-4-2-3-11(19)9-12/h2-10,24H,19H2,1H3,(H,21,23,26)/b20-10+
InChIKeySIUFABHIVIAIRI-KEBDBYFISA-N
MW368.42 g/mol
LogP2.94
Rot. Bonds4

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

5-[(3-aminophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 1397372) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is 5-[(3-aminophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[(3-aminophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID1397372
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name5-[(3-aminophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccc(-n2c(O)c(/C=N/c3cccc(N)c3)c(=O)[nH]c2=S)cc1
InChIInChI=1S/C18H16N4O3S/c1-25-14-7-5-13(6-8-14)22-17(24)15(16(23)21-18(22)26)10-20-12-4-2-3-11(19)9-12/h2-10,24H,19H2,1H3,(H,21,23,26)/b20-10+
InChIKeySIUFABHIVIAIRI-KEBDBYFISA-N
XLogP2.94
TPSA105.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-[(3-aminophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[(3-aminophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one (CID 1397372) is 5-[(3-aminophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[(3-aminophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[(3-aminophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one is COc1ccc(-n2c(O)c(/C=N/c3cccc(N)c3)c(=O)[nH]c2=S)cc1.
What is the InChIKey of 5-[(3-aminophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is SIUFABHIVIAIRI-KEBDBYFISA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-25-14-7-5-13(6-8-14)22-17(24)15(16(23)21-18(22)26)10-20-12-4-2-3-11(19)9-12/h2-10,24H,19H2,1H3,(H,21,23,26)/b20-10+.
What are the key properties of 5-[(3-aminophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
5-[(3-aminophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 368.42 g/mol, XLogP of 2.94, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-aminophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 1397372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).