8-[(3-methylphenyl)methylsulfanyl]-9-phenyl-1H-purin-6-one

C19H16N4OS — CID 135969771

IUPAC8-[(3-methylphenyl)methylsulfanyl]-9-phenyl-1H-purin-6-one
SMILESCc1cccc(CSc2nc3c(=O)[nH]cnc3n2-c2ccccc2)c1
InChIInChI=1S/C19H16N4OS/c1-13-6-5-7-14(10-13)11-25-19-22-16-17(20-12-21-18(16)24)23(19)15-8-3-2-4-9-15/h2-10,12H,11H2,1H3,(H,20,21,24)
InChIKeyWZDSTBHHTRLGJO-UHFFFAOYSA-N
MW348.43 g/mol
LogP3.71
Rot. Bonds4

About 8-[(3-methylphenyl)methylsulfanyl]-9-phenyl-1H-purin-6-one

8-[(3-methylphenyl)methylsulfanyl]-9-phenyl-1H-purin-6-one (PubChem CID 135969771) has the molecular formula C19H16N4OS and a molecular weight of 348.43 g/mol. Its IUPAC name is 8-[(3-methylphenyl)methylsulfanyl]-9-phenyl-1H-purin-6-one.

Molecular Properties

Compound Name8-[(3-methylphenyl)methylsulfanyl]-9-phenyl-1H-purin-6-one
PubChem CID135969771
Molecular FormulaC19H16N4OS
Molecular Weight348.43 g/mol
Exact Mass348.10
IUPAC Name8-[(3-methylphenyl)methylsulfanyl]-9-phenyl-1H-purin-6-one
SMILESCc1cccc(CSc2nc3c(=O)[nH]cnc3n2-c2ccccc2)c1
InChIInChI=1S/C19H16N4OS/c1-13-6-5-7-14(10-13)11-25-19-22-16-17(20-12-21-18(16)24)23(19)15-8-3-2-4-9-15/h2-10,12H,11H2,1H3,(H,20,21,24)
InChIKeyWZDSTBHHTRLGJO-UHFFFAOYSA-N
XLogP3.71
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-(4-methylphenyl)-8-[(3-methylphenyl)methylsulfanyl]-1H-purin-6-one
CID 135647975
9-phenyl-8-(pyridin-3-ylmethylsulfanyl)-1H-purin-6-one
CID 135969782
N-(3-chloro-2-methylphenyl)-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]acetamide
CID 135645448
2-[(3-methylphenyl)methylsulfanyl]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one
CID 1481695
2-benzylsulfanyl-3-(3-methylphenyl)-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 91811398
7-chloro-2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 135647997
3-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 7205567
3-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 3949955
methyl 2-[[2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetyl]amino]benzoate
CID 135648014
N-(5-chloro-2-methoxyphenyl)-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]acetamide
CID 135645471
2-[(3,5-dimethylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 18225738
N-(4-ethoxyphenyl)-2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetamide
CID 135648034

Frequently Asked Questions

What is the IUPAC name of 8-[(3-methylphenyl)methylsulfanyl]-9-phenyl-1H-purin-6-one?
The IUPAC name of 8-[(3-methylphenyl)methylsulfanyl]-9-phenyl-1H-purin-6-one (CID 135969771) is 8-[(3-methylphenyl)methylsulfanyl]-9-phenyl-1H-purin-6-one.
What is the SMILES notation for 8-[(3-methylphenyl)methylsulfanyl]-9-phenyl-1H-purin-6-one?
The canonical SMILES for 8-[(3-methylphenyl)methylsulfanyl]-9-phenyl-1H-purin-6-one is Cc1cccc(CSc2nc3c(=O)[nH]cnc3n2-c2ccccc2)c1.
What is the InChIKey of 8-[(3-methylphenyl)methylsulfanyl]-9-phenyl-1H-purin-6-one?
The InChIKey is WZDSTBHHTRLGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4OS/c1-13-6-5-7-14(10-13)11-25-19-22-16-17(20-12-21-18(16)24)23(19)15-8-3-2-4-9-15/h2-10,12H,11H2,1H3,(H,20,21,24).
What are the key properties of 8-[(3-methylphenyl)methylsulfanyl]-9-phenyl-1H-purin-6-one?
8-[(3-methylphenyl)methylsulfanyl]-9-phenyl-1H-purin-6-one has a molecular weight of 348.43 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-methylphenyl)methylsulfanyl]-9-phenyl-1H-purin-6-one is sourced from PubChem (CID 135969771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).