3-methyl-8-phenylsulfanyl-7-propyl-4,5-dihydropurine-2,6-dione

C15H18N4O2S — CID 78295879

IUPAC3-methyl-8-phenylsulfanyl-7-propyl-4,5-dihydropurine-2,6-dione
SMILESCCCN1C(Sc2ccccc2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C15H18N4O2S/c1-3-9-19-11-12(18(2)14(21)17-13(11)20)16-15(19)22-10-7-5-4-6-8-10/h4-8,11-12H,3,9H2,1-2H3,(H,17,20,21)
InChIKeyICWVFDHWADMONK-UHFFFAOYSA-N
MW318.40 g/mol
LogP1.74
Rot. Bonds3

About 3-methyl-8-phenylsulfanyl-7-propyl-4,5-dihydropurine-2,6-dione

3-methyl-8-phenylsulfanyl-7-propyl-4,5-dihydropurine-2,6-dione (PubChem CID 78295879) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 3-methyl-8-phenylsulfanyl-7-propyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-phenylsulfanyl-7-propyl-4,5-dihydropurine-2,6-dione
PubChem CID78295879
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name3-methyl-8-phenylsulfanyl-7-propyl-4,5-dihydropurine-2,6-dione
SMILESCCCN1C(Sc2ccccc2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C15H18N4O2S/c1-3-9-19-11-12(18(2)14(21)17-13(11)20)16-15(19)22-10-7-5-4-6-8-10/h4-8,11-12H,3,9H2,1-2H3,(H,17,20,21)
InChIKeyICWVFDHWADMONK-UHFFFAOYSA-N
XLogP1.74
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-8-(2-phenylethylsulfanyl)-7-propyl-4,5-dihydropurine-2,6-dione
CID 78201812
3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-propyl-4,5-dihydropurine-2,6-dione
CID 78203711
3-[(3-methyl-2,6-dioxo-7-propyl-4,5-dihydropurin-8-yl)sulfanyl]propanoic acid
CID 78206844
7-[(4-chlorophenyl)methyl]-3-methyl-8-(4-methylphenyl)sulfanyl-4,5-dihydropurine-2,6-dione
CID 78379453
3-methyl-7-(2-phenylethyl)-8-(3-phenylpropylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78303605
3-methyl-8-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione
CID 78372999
8-ethylsulfanyl-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78302970
8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78228176
3-methyl-7-pentyl-8-propylsulfanyl-4,5-dihydropurine-2,6-dione
CID 78302971
8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78218188
3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78212935
7-benzyl-3-methyl-8-(4-propylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 74688180

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-phenylsulfanyl-7-propyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 3-methyl-8-phenylsulfanyl-7-propyl-4,5-dihydropurine-2,6-dione (CID 78295879) is 3-methyl-8-phenylsulfanyl-7-propyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 3-methyl-8-phenylsulfanyl-7-propyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 3-methyl-8-phenylsulfanyl-7-propyl-4,5-dihydropurine-2,6-dione is CCCN1C(Sc2ccccc2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 3-methyl-8-phenylsulfanyl-7-propyl-4,5-dihydropurine-2,6-dione?
The InChIKey is ICWVFDHWADMONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-3-9-19-11-12(18(2)14(21)17-13(11)20)16-15(19)22-10-7-5-4-6-8-10/h4-8,11-12H,3,9H2,1-2H3,(H,17,20,21).
What are the key properties of 3-methyl-8-phenylsulfanyl-7-propyl-4,5-dihydropurine-2,6-dione?
3-methyl-8-phenylsulfanyl-7-propyl-4,5-dihydropurine-2,6-dione has a molecular weight of 318.40 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-phenylsulfanyl-7-propyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78295879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).