1-(3-chlorophenyl)-7-methyl-8-methylsulfanyl-3H-purine-2,6-dione

C13H11ClN4O2S — CID 134118421

IUPAC1-(3-chlorophenyl)-7-methyl-8-methylsulfanyl-3H-purine-2,6-dione
SMILESCSc1nc2[nH]c(=O)n(-c3cccc(Cl)c3)c(=O)c2n1C
InChIInChI=1S/C13H11ClN4O2S/c1-17-9-10(16-13(17)21-2)15-12(20)18(11(9)19)8-5-3-4-7(14)6-8/h3-6H,1-2H3,(H,15,20)
InChIKeyWBUYUKPJFFNXND-UHFFFAOYSA-N
MW322.78 g/mol
LogP1.79
Rot. Bonds2

About 1-(3-chlorophenyl)-7-methyl-8-methylsulfanyl-3H-purine-2,6-dione

1-(3-chlorophenyl)-7-methyl-8-methylsulfanyl-3H-purine-2,6-dione (PubChem CID 134118421) has the molecular formula C13H11ClN4O2S and a molecular weight of 322.78 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-7-methyl-8-methylsulfanyl-3H-purine-2,6-dione.

Molecular Properties

Compound Name1-(3-chlorophenyl)-7-methyl-8-methylsulfanyl-3H-purine-2,6-dione
PubChem CID134118421
Molecular FormulaC13H11ClN4O2S
Molecular Weight322.78 g/mol
Exact Mass322.03
IUPAC Name1-(3-chlorophenyl)-7-methyl-8-methylsulfanyl-3H-purine-2,6-dione
SMILESCSc1nc2[nH]c(=O)n(-c3cccc(Cl)c3)c(=O)c2n1C
InChIInChI=1S/C13H11ClN4O2S/c1-17-9-10(16-13(17)21-2)15-12(20)18(11(9)19)8-5-3-4-7(14)6-8/h3-6H,1-2H3,(H,15,20)
InChIKeyWBUYUKPJFFNXND-UHFFFAOYSA-N
XLogP1.79
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.78
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dichlorophenyl)-7-methyl-8-methylsulfanyl-3H-purine-2,6-dione
CID 134118420
6-(3-fluorophenyl)-2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 164935798
3-(3-chlorophenyl)-4-hydroxy-5-propan-2-yl-1H-imidazol-2-one
CID 91265163
1,7-dimethyl-8-methylsulfanyl-3-phenylpurine-2,6-dione
CID 12946546
6-bromo-3-(3-chlorophenyl)-1H-quinazoline-2,4-dione
CID 1344529
3-(3-chlorophenyl)-6-fluoro-1H-benzimidazol-2-one
CID 110491173
1-(3-chlorophenyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 112598234
3-(3-chlorophenyl)-5-methyl-1H-benzimidazol-2-one
CID 117208339
6-(3-chlorophenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 4894417
3-(3-chlorophenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid
CID 16774187
7-(3-bromophenyl)-2-methyl-1,9-dihydropurine-6,8-dione
CID 137254786
3-(3-chlorophenyl)-7-hydroxy-1H-benzimidazol-2-one
CID 117206820

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-7-methyl-8-methylsulfanyl-3H-purine-2,6-dione?
The IUPAC name of 1-(3-chlorophenyl)-7-methyl-8-methylsulfanyl-3H-purine-2,6-dione (CID 134118421) is 1-(3-chlorophenyl)-7-methyl-8-methylsulfanyl-3H-purine-2,6-dione.
What is the SMILES notation for 1-(3-chlorophenyl)-7-methyl-8-methylsulfanyl-3H-purine-2,6-dione?
The canonical SMILES for 1-(3-chlorophenyl)-7-methyl-8-methylsulfanyl-3H-purine-2,6-dione is CSc1nc2[nH]c(=O)n(-c3cccc(Cl)c3)c(=O)c2n1C.
What is the InChIKey of 1-(3-chlorophenyl)-7-methyl-8-methylsulfanyl-3H-purine-2,6-dione?
The InChIKey is WBUYUKPJFFNXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O2S/c1-17-9-10(16-13(17)21-2)15-12(20)18(11(9)19)8-5-3-4-7(14)6-8/h3-6H,1-2H3,(H,15,20).
What are the key properties of 1-(3-chlorophenyl)-7-methyl-8-methylsulfanyl-3H-purine-2,6-dione?
1-(3-chlorophenyl)-7-methyl-8-methylsulfanyl-3H-purine-2,6-dione has a molecular weight of 322.78 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-7-methyl-8-methylsulfanyl-3H-purine-2,6-dione is sourced from PubChem (CID 134118421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).