8-butylsulfanyl-3-methyl-7-[(3-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione

C18H24N4O2S — CID 78303761

IUPAC8-butylsulfanyl-3-methyl-7-[(3-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione
SMILESCCCCSC1=NC2C(C(=O)NC(=O)N2C)N1Cc1cccc(C)c1
InChIInChI=1S/C18H24N4O2S/c1-4-5-9-25-18-19-15-14(16(23)20-17(24)21(15)3)22(18)11-13-8-6-7-12(2)10-13/h6-8,10,14-15H,4-5,9,11H2,1-3H3,(H,20,23,24)
InChIKeyAVLJIGMLWPTIRE-UHFFFAOYSA-N
MW360.48 g/mol
LogP2.58
Rot. Bonds5

About 8-butylsulfanyl-3-methyl-7-[(3-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione

8-butylsulfanyl-3-methyl-7-[(3-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione (PubChem CID 78303761) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 8-butylsulfanyl-3-methyl-7-[(3-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-butylsulfanyl-3-methyl-7-[(3-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione
PubChem CID78303761
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name8-butylsulfanyl-3-methyl-7-[(3-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione
SMILESCCCCSC1=NC2C(C(=O)NC(=O)N2C)N1Cc1cccc(C)c1
InChIInChI=1S/C18H24N4O2S/c1-4-5-9-25-18-19-15-14(16(23)20-17(24)21(15)3)22(18)11-13-8-6-7-12(2)10-13/h6-8,10,14-15H,4-5,9,11H2,1-3H3,(H,20,23,24)
InChIKeyAVLJIGMLWPTIRE-UHFFFAOYSA-N
XLogP2.58
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-butylsulfanyl-3-methyl-7-[(3-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-butylsulfanyl-3-methyl-7-[(3-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione (CID 78303761) is 8-butylsulfanyl-3-methyl-7-[(3-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-butylsulfanyl-3-methyl-7-[(3-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-butylsulfanyl-3-methyl-7-[(3-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione is CCCCSC1=NC2C(C(=O)NC(=O)N2C)N1Cc1cccc(C)c1.
What is the InChIKey of 8-butylsulfanyl-3-methyl-7-[(3-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione?
The InChIKey is AVLJIGMLWPTIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-4-5-9-25-18-19-15-14(16(23)20-17(24)21(15)3)22(18)11-13-8-6-7-12(2)10-13/h6-8,10,14-15H,4-5,9,11H2,1-3H3,(H,20,23,24).
What are the key properties of 8-butylsulfanyl-3-methyl-7-[(3-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione?
8-butylsulfanyl-3-methyl-7-[(3-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione has a molecular weight of 360.48 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butylsulfanyl-3-methyl-7-[(3-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78303761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).