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

C19H17N3O3S — CID 1379814

IUPAC6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccc(/N=C/c2c(O)n(-c3ccc(C)cc3)c(=S)[nH]c2=O)cc1
InChIInChI=1S/C19H17N3O3S/c1-12-3-7-14(8-4-12)22-18(24)16(17(23)21-19(22)26)11-20-13-5-9-15(25-2)10-6-13/h3-11,24H,1-2H3,(H,21,23,26)/b20-11+
InChIKeySSEVVDCJXGYGQZ-RGVLZGJSSA-N
MW367.43 g/mol
LogP3.67
Rot. Bonds4

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

6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 1379814) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is 6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID1379814
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccc(/N=C/c2c(O)n(-c3ccc(C)cc3)c(=S)[nH]c2=O)cc1
InChIInChI=1S/C19H17N3O3S/c1-12-3-7-14(8-4-12)22-18(24)16(17(23)21-19(22)26)11-20-13-5-9-15(25-2)10-6-13/h3-11,24H,1-2H3,(H,21,23,26)/b20-11+
InChIKeySSEVVDCJXGYGQZ-RGVLZGJSSA-N
XLogP3.67
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.67
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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Related Compounds

5-[(3-aminophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 1397372
5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one
CID 3750576
1-(4-fluorophenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 2844560
1-(4-chlorophenyl)-5-[(4-chlorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 2844595
1-(4-chlorophenyl)-6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]pyrimidine-2,4-dione
CID 2844562
3-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-[(4-methylphenyl)iminomethyl]isoquinolin-1-one
CID 1212496
5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135840075
1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-[[4-(3-methoxyphenoxy)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 3470473
1-[(E)-[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-phenylthiourea
CID 135821883
6-hydroxy-1-(4-methoxyphenyl)-5-[(3-methyl-4-nitrophenyl)iminomethyl]pyrimidine-2,4-dione
CID 137070827
5-[(4-chloro-3-methoxyphenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
CID 137070433
5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 1402189

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one (CID 1379814) is 6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one is COc1ccc(/N=C/c2c(O)n(-c3ccc(C)cc3)c(=S)[nH]c2=O)cc1.
What is the InChIKey of 6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is SSEVVDCJXGYGQZ-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-12-3-7-14(8-4-12)22-18(24)16(17(23)21-19(22)26)11-20-13-5-9-15(25-2)10-6-13/h3-11,24H,1-2H3,(H,21,23,26)/b20-11+.
What are the key properties of 6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one?
6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 367.43 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 1379814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).