1-(4-bromophenyl)-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one

C19H12BrN3O2S — CID 135447230

IUPAC1-(4-bromophenyl)-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1/C=C1\C=Nc2ccccc21
InChIInChI=1S/C19H12BrN3O2S/c20-12-5-7-13(8-6-12)23-18(25)15(17(24)22-19(23)26)9-11-10-21-16-4-2-1-3-14(11)16/h1-10,25H,(H,22,24,26)/b11-9+
InChIKeyURBGUOQWNWTVOY-PKNBQFBNSA-N
MW426.30 g/mol
LogP4.62
Rot. Bonds2

About 1-(4-bromophenyl)-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one

1-(4-bromophenyl)-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 135447230) has the molecular formula C19H12BrN3O2S and a molecular weight of 426.30 g/mol. Its IUPAC name is 1-(4-bromophenyl)-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID135447230
Molecular FormulaC19H12BrN3O2S
Molecular Weight426.30 g/mol
Exact Mass424.98
IUPAC Name1-(4-bromophenyl)-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1/C=C1\C=Nc2ccccc21
InChIInChI=1S/C19H12BrN3O2S/c20-12-5-7-13(8-6-12)23-18(25)15(17(24)22-19(23)26)9-11-10-21-16-4-2-1-3-14(11)16/h1-10,25H,(H,22,24,26)/b11-9+
InChIKeyURBGUOQWNWTVOY-PKNBQFBNSA-N
XLogP4.62
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.30
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethylphenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
CID 3941895
5-[(5-bromoindol-3-ylidene)methyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 1402019
1-(2-fluorophenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
CID 1134749
1-(4-fluorophenyl)-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]pyrimidine-2,4-dione
CID 135469945
5-[(5-bromoindol-3-ylidene)methyl]-1-(3-chloro-4-methylphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 137129084
6-hydroxy-5-(indol-3-ylidenemethyl)-1-(4-propan-2-ylphenyl)pyrimidine-2,4-dione
CID 1360329
6-hydroxy-5-[(6-methylindol-3-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 136633172
6-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 136594259
5-[(5-bromoindol-3-ylidene)methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 136823787
6-hydroxy-5-(indol-3-ylidenemethyl)-1-methylpyrimidine-2,4-dione
CID 762363
1-(1,3-benzodioxol-5-yl)-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]pyrimidine-2,4-dione
CID 135420650
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione
CID 136649363

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(4-bromophenyl)-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one (CID 135447230) is 1-(4-bromophenyl)-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(4-bromophenyl)-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(4-bromophenyl)-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one is O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1/C=C1\C=Nc2ccccc21.
What is the InChIKey of 1-(4-bromophenyl)-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is URBGUOQWNWTVOY-PKNBQFBNSA-N. The full InChI is InChI=1S/C19H12BrN3O2S/c20-12-5-7-13(8-6-12)23-18(25)15(17(24)22-19(23)26)9-11-10-21-16-4-2-1-3-14(11)16/h1-10,25H,(H,22,24,26)/b11-9+.
What are the key properties of 1-(4-bromophenyl)-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one?
1-(4-bromophenyl)-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 426.30 g/mol, XLogP of 4.62, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135447230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).