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

C19H12BrN3O2S — CID 1325639

IUPAC1-(3-bromophenyl)-6-hydroxy-5-(indol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2cccc(Br)c2)c(O)c1C=C1C=c2ccccc2=N1
InChIInChI=1S/C19H12BrN3O2S/c20-12-5-3-6-14(9-12)23-18(25)15(17(24)22-19(23)26)10-13-8-11-4-1-2-7-16(11)21-13/h1-10,25H,(H,22,24,26)
InChIKeyCONXKGIUBXUORT-UHFFFAOYSA-N
MW426.30 g/mol
LogP2.82
Rot. Bonds2

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

1-(3-bromophenyl)-6-hydroxy-5-(indol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 1325639) has the molecular formula C19H12BrN3O2S and a molecular weight of 426.30 g/mol. Its IUPAC name is 1-(3-bromophenyl)-6-hydroxy-5-(indol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(3-bromophenyl)-6-hydroxy-5-(indol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID1325639
Molecular FormulaC19H12BrN3O2S
Molecular Weight426.30 g/mol
Exact Mass424.98
IUPAC Name1-(3-bromophenyl)-6-hydroxy-5-(indol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2cccc(Br)c2)c(O)c1C=C1C=c2ccccc2=N1
InChIInChI=1S/C19H12BrN3O2S/c20-12-5-3-6-14(9-12)23-18(25)15(17(24)22-19(23)26)10-13-8-11-4-1-2-7-16(11)21-13/h1-10,25H,(H,22,24,26)
InChIKeyCONXKGIUBXUORT-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
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

6-hydroxy-5-(indol-2-ylidenemethyl)-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 899947
6-hydroxy-5-(indol-2-ylidenemethyl)-1-(4-nitrophenyl)pyrimidine-2,4-dione
CID 137065643
6-hydroxy-5-[(E)-indol-2-ylidenemethyl]-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 135614189
6-hydroxy-5-(indol-2-ylidenemethyl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 1375920
5-(benzimidazol-2-ylidenemethyl)-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 1390750
6-hydroxy-1-phenyl-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
CID 760742
1-(3-chlorophenyl)-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 1318597
6-hydroxy-5-[(E)-pyrrol-2-ylidenemethyl]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one
CID 135420775
1-(4-bromophenyl)-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one
CID 135447230
5-(benzimidazol-2-ylidenemethyl)-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
CID 916363
5-[(Z)-(5-bromo-2-methylindol-3-ylidene)methyl]-6-hydroxy-1-(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one
CID 135490176
1-(3-chloro-4-methylphenyl)-5-[(E)-(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135474151

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-6-hydroxy-5-(indol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(3-bromophenyl)-6-hydroxy-5-(indol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one (CID 1325639) is 1-(3-bromophenyl)-6-hydroxy-5-(indol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(3-bromophenyl)-6-hydroxy-5-(indol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(3-bromophenyl)-6-hydroxy-5-(indol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one is O=c1[nH]c(=S)n(-c2cccc(Br)c2)c(O)c1C=C1C=c2ccccc2=N1.
What is the InChIKey of 1-(3-bromophenyl)-6-hydroxy-5-(indol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is CONXKGIUBXUORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrN3O2S/c20-12-5-3-6-14(9-12)23-18(25)15(17(24)22-19(23)26)10-13-8-11-4-1-2-7-16(11)21-13/h1-10,25H,(H,22,24,26).
What are the key properties of 1-(3-bromophenyl)-6-hydroxy-5-(indol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one?
1-(3-bromophenyl)-6-hydroxy-5-(indol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 426.30 g/mol, XLogP of 2.82, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-6-hydroxy-5-(indol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 1325639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).