3-methyl-8-(3-phenylpropylsulfanyl)-7-propan-2-yl-4,5-dihydropurine-2,6-dione

C18H24N4O2S — CID 78303481

IUPAC3-methyl-8-(3-phenylpropylsulfanyl)-7-propan-2-yl-4,5-dihydropurine-2,6-dione
SMILESCC(C)N1C(SCCCc2ccccc2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C18H24N4O2S/c1-12(2)22-14-15(21(3)17(24)20-16(14)23)19-18(22)25-11-7-10-13-8-5-4-6-9-13/h4-6,8-9,12,14-15H,7,10-11H2,1-3H3,(H,20,23,24)
InChIKeyKVJUPRFZZHXWNY-UHFFFAOYSA-N
MW360.48 g/mol
LogP2.31
Rot. Bonds5

About 3-methyl-8-(3-phenylpropylsulfanyl)-7-propan-2-yl-4,5-dihydropurine-2,6-dione

3-methyl-8-(3-phenylpropylsulfanyl)-7-propan-2-yl-4,5-dihydropurine-2,6-dione (PubChem CID 78303481) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 3-methyl-8-(3-phenylpropylsulfanyl)-7-propan-2-yl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-(3-phenylpropylsulfanyl)-7-propan-2-yl-4,5-dihydropurine-2,6-dione
PubChem CID78303481
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name3-methyl-8-(3-phenylpropylsulfanyl)-7-propan-2-yl-4,5-dihydropurine-2,6-dione
SMILESCC(C)N1C(SCCCc2ccccc2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C18H24N4O2S/c1-12(2)22-14-15(21(3)17(24)20-16(14)23)19-18(22)25-11-7-10-13-8-5-4-6-9-13/h4-6,8-9,12,14-15H,7,10-11H2,1-3H3,(H,20,23,24)
InChIKeyKVJUPRFZZHXWNY-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-methyl-8-(3-phenylpropylsulfanyl)-7-propan-2-yl-4,5-dihydropurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-7-(2-phenylethyl)-8-(3-phenylpropylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78303605
3-methyl-8-(2-phenylethylsulfanyl)-7-propyl-4,5-dihydropurine-2,6-dione
CID 78201812
8-[(2-chlorophenyl)methylsulfanyl]-3-methyl-7-propan-2-yl-4,5-dihydropurine-2,6-dione
CID 78212541
N-methyl-2-[(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)sulfanyl]acetamide
CID 74526096
3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78212935
8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78218188
8-(dimethylamino)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78203714
8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78228176
8-butylsulfanyl-3-methyl-7-[(3-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione
CID 78303761
methyl 2-[(7-benzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetate
CID 78212920
3-methyl-7-(3-phenylpropyl)-8-[4-(3-phenylpropyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 73328470
7-benzyl-3-methyl-8-prop-2-enylsulfanyl-4,5-dihydropurine-2,6-dione
CID 78295994

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(3-phenylpropylsulfanyl)-7-propan-2-yl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 3-methyl-8-(3-phenylpropylsulfanyl)-7-propan-2-yl-4,5-dihydropurine-2,6-dione (CID 78303481) is 3-methyl-8-(3-phenylpropylsulfanyl)-7-propan-2-yl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 3-methyl-8-(3-phenylpropylsulfanyl)-7-propan-2-yl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 3-methyl-8-(3-phenylpropylsulfanyl)-7-propan-2-yl-4,5-dihydropurine-2,6-dione is CC(C)N1C(SCCCc2ccccc2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 3-methyl-8-(3-phenylpropylsulfanyl)-7-propan-2-yl-4,5-dihydropurine-2,6-dione?
The InChIKey is KVJUPRFZZHXWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-12(2)22-14-15(21(3)17(24)20-16(14)23)19-18(22)25-11-7-10-13-8-5-4-6-9-13/h4-6,8-9,12,14-15H,7,10-11H2,1-3H3,(H,20,23,24).
What are the key properties of 3-methyl-8-(3-phenylpropylsulfanyl)-7-propan-2-yl-4,5-dihydropurine-2,6-dione?
3-methyl-8-(3-phenylpropylsulfanyl)-7-propan-2-yl-4,5-dihydropurine-2,6-dione has a molecular weight of 360.48 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(3-phenylpropylsulfanyl)-7-propan-2-yl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78303481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).