7-[(4-chlorophenyl)methyl]-3-methyl-8-sulfanylidene-9H-purine-2,6-dione

C13H11ClN4O2S — CID 741849

IUPAC7-[(4-chlorophenyl)methyl]-3-methyl-8-sulfanylidene-9H-purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1[nH]c(=S)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C13H11ClN4O2S/c1-17-10-9(11(19)16-12(17)20)18(13(21)15-10)6-7-2-4-8(14)5-3-7/h2-5H,6H2,1H3,(H,15,21)(H,16,19,20)
InChIKeyAFCLEMNPGSUBDT-UHFFFAOYSA-N
MW322.78 g/mol
LogP1.79
Rot. Bonds2

About 7-[(4-chlorophenyl)methyl]-3-methyl-8-sulfanylidene-9H-purine-2,6-dione

7-[(4-chlorophenyl)methyl]-3-methyl-8-sulfanylidene-9H-purine-2,6-dione (PubChem CID 741849) has the molecular formula C13H11ClN4O2S and a molecular weight of 322.78 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-3-methyl-8-sulfanylidene-9H-purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-3-methyl-8-sulfanylidene-9H-purine-2,6-dione
PubChem CID741849
Molecular FormulaC13H11ClN4O2S
Molecular Weight322.78 g/mol
Exact Mass322.03
IUPAC Name7-[(4-chlorophenyl)methyl]-3-methyl-8-sulfanylidene-9H-purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1[nH]c(=S)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C13H11ClN4O2S/c1-17-10-9(11(19)16-12(17)20)18(13(21)15-10)6-7-2-4-8(14)5-3-7/h2-5H,6H2,1H3,(H,15,21)(H,16,19,20)
InChIKeyAFCLEMNPGSUBDT-UHFFFAOYSA-N
XLogP1.79
TPSA75.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.78
LogP ≤ 51.79
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-(2-chlorobenzyl)-8-mercapto-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 743083
3-((4-Chlorophenyl)methyl)-2-thioxo-4-imidazolidinone
CID 2726678
7-(2,4-Dichlorobenzyl)-8-hydroxy-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 594494
1-benzyl-3,7-dimethyl-8-sulfanylidene-9H-purine-2,6-dione
CID 3708081
3-[1-(3,4-dichlorophenyl)propyl]-2-sulfanylidene-1H-imidazole-4,5-dicarboxamide
CID 44391222
7-(4-Chloro-benzyl)-8-mercapto-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
CID 741850
7-benzyl-3-methyl-8-sulfanyl-3,7-dihydro-1H-purine-2,6-dione
CID 824412
3-[1-(3,4-dichlorophenyl)propyl]-4-N,5-N-dimethyl-2-sulfanylidene-1H-imidazole-4,5-dicarboxamide
CID 44391221
8-mercapto-1,3-dimethyl-7-(3-phenylpropyl)-1H-purine-2,6(3H,7H)-dione
CID 773179
7,9-Dihydro-1,7-dimethyl-3-(phenylmethyl)-1H-purine-2,6,8(3H)-trione
CID 822278
1-Benzyl-5-[(4-chlorophenyl)methylidene]imidazolidine-2,4-dione
CID 25190439
8-mercapto-3-methyl-7-(3-phenylpropyl)-1H-purine-2,6(3H,7H)-dione
CID 706586

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-3-methyl-8-sulfanylidene-9H-purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-3-methyl-8-sulfanylidene-9H-purine-2,6-dione (CID 741849) is 7-[(4-chlorophenyl)methyl]-3-methyl-8-sulfanylidene-9H-purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-3-methyl-8-sulfanylidene-9H-purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-3-methyl-8-sulfanylidene-9H-purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1[nH]c(=S)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-3-methyl-8-sulfanylidene-9H-purine-2,6-dione?
The InChIKey is AFCLEMNPGSUBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O2S/c1-17-10-9(11(19)16-12(17)20)18(13(21)15-10)6-7-2-4-8(14)5-3-7/h2-5H,6H2,1H3,(H,15,21)(H,16,19,20).
What are the key properties of 7-[(4-chlorophenyl)methyl]-3-methyl-8-sulfanylidene-9H-purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-3-methyl-8-sulfanylidene-9H-purine-2,6-dione has a molecular weight of 322.78 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-3-methyl-8-sulfanylidene-9H-purine-2,6-dione is sourced from PubChem (CID 741849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).