9-(4-methylphenyl)-8-[(3-methylphenyl)methylsulfanyl]-1H-purin-6-one

C20H18N4OS — CID 135647975

IUPAC9-(4-methylphenyl)-8-[(3-methylphenyl)methylsulfanyl]-1H-purin-6-one
SMILESCc1ccc(-n2c(SCc3cccc(C)c3)nc3c(=O)[nH]cnc32)cc1
InChIInChI=1S/C20H18N4OS/c1-13-6-8-16(9-7-13)24-18-17(19(25)22-12-21-18)23-20(24)26-11-15-5-3-4-14(2)10-15/h3-10,12H,11H2,1-2H3,(H,21,22,25)
InChIKeyPLJXLEGHOLUORM-UHFFFAOYSA-N
MW362.46 g/mol
LogP4.02
Rot. Bonds4

About 9-(4-methylphenyl)-8-[(3-methylphenyl)methylsulfanyl]-1H-purin-6-one

9-(4-methylphenyl)-8-[(3-methylphenyl)methylsulfanyl]-1H-purin-6-one (PubChem CID 135647975) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is 9-(4-methylphenyl)-8-[(3-methylphenyl)methylsulfanyl]-1H-purin-6-one.

Molecular Properties

Compound Name9-(4-methylphenyl)-8-[(3-methylphenyl)methylsulfanyl]-1H-purin-6-one
PubChem CID135647975
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC Name9-(4-methylphenyl)-8-[(3-methylphenyl)methylsulfanyl]-1H-purin-6-one
SMILESCc1ccc(-n2c(SCc3cccc(C)c3)nc3c(=O)[nH]cnc32)cc1
InChIInChI=1S/C20H18N4OS/c1-13-6-8-16(9-7-13)24-18-17(19(25)22-12-21-18)23-20(24)26-11-15-5-3-4-14(2)10-15/h3-10,12H,11H2,1-2H3,(H,21,22,25)
InChIKeyPLJXLEGHOLUORM-UHFFFAOYSA-N
XLogP4.02
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-[(3-methylphenyl)methylsulfanyl]-9-phenyl-1H-purin-6-one
CID 135969771
9-phenyl-8-(pyridin-3-ylmethylsulfanyl)-1H-purin-6-one
CID 135969782
7-chloro-2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 135647997
methyl 2-[[2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetyl]amino]benzoate
CID 135648014
N-(4-ethoxyphenyl)-2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetamide
CID 135648034
3,4-bis(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 2048039
9-ethyl-8-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-purin-6-one
CID 135969764
N-(3-chloro-2-methylphenyl)-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]acetamide
CID 135645448
N-methyl-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]-N-phenylacetamide
CID 135969774
4-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1418425
2-[(3-methylphenyl)methylsulfanyl]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one
CID 1481695
8-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-9-methyl-1H-purin-6-one
CID 135647913

Frequently Asked Questions

What is the IUPAC name of 9-(4-methylphenyl)-8-[(3-methylphenyl)methylsulfanyl]-1H-purin-6-one?
The IUPAC name of 9-(4-methylphenyl)-8-[(3-methylphenyl)methylsulfanyl]-1H-purin-6-one (CID 135647975) is 9-(4-methylphenyl)-8-[(3-methylphenyl)methylsulfanyl]-1H-purin-6-one.
What is the SMILES notation for 9-(4-methylphenyl)-8-[(3-methylphenyl)methylsulfanyl]-1H-purin-6-one?
The canonical SMILES for 9-(4-methylphenyl)-8-[(3-methylphenyl)methylsulfanyl]-1H-purin-6-one is Cc1ccc(-n2c(SCc3cccc(C)c3)nc3c(=O)[nH]cnc32)cc1.
What is the InChIKey of 9-(4-methylphenyl)-8-[(3-methylphenyl)methylsulfanyl]-1H-purin-6-one?
The InChIKey is PLJXLEGHOLUORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS/c1-13-6-8-16(9-7-13)24-18-17(19(25)22-12-21-18)23-20(24)26-11-15-5-3-4-14(2)10-15/h3-10,12H,11H2,1-2H3,(H,21,22,25).
What are the key properties of 9-(4-methylphenyl)-8-[(3-methylphenyl)methylsulfanyl]-1H-purin-6-one?
9-(4-methylphenyl)-8-[(3-methylphenyl)methylsulfanyl]-1H-purin-6-one has a molecular weight of 362.46 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methylphenyl)-8-[(3-methylphenyl)methylsulfanyl]-1H-purin-6-one is sourced from PubChem (CID 135647975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).