7-benzyl-8-[(Z)-but-2-enyl]sulfanyl-1,3-dimethylpurine-2,6-dione

C18H20N4O2S — CID 92972238

IUPAC7-benzyl-8-[(Z)-but-2-enyl]sulfanyl-1,3-dimethylpurine-2,6-dione
SMILESC/C=C\CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1
InChIInChI=1S/C18H20N4O2S/c1-4-5-11-25-17-19-15-14(16(23)21(3)18(24)20(15)2)22(17)12-13-9-7-6-8-10-13/h4-10H,11-12H2,1-3H3/b5-4-
InChIKeyCHHZRFNKAMFSFL-PLNGDYQASA-N
MW356.45 g/mol
LogP2.15
Rot. Bonds5

About 7-benzyl-8-[(Z)-but-2-enyl]sulfanyl-1,3-dimethylpurine-2,6-dione

7-benzyl-8-[(Z)-but-2-enyl]sulfanyl-1,3-dimethylpurine-2,6-dione (PubChem CID 92972238) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 7-benzyl-8-[(Z)-but-2-enyl]sulfanyl-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-[(Z)-but-2-enyl]sulfanyl-1,3-dimethylpurine-2,6-dione
PubChem CID92972238
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name7-benzyl-8-[(Z)-but-2-enyl]sulfanyl-1,3-dimethylpurine-2,6-dione
SMILESC/C=C\CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1
InChIInChI=1S/C18H20N4O2S/c1-4-5-11-25-17-19-15-14(16(23)21(3)18(24)20(15)2)22(17)12-13-9-7-6-8-10-13/h4-10H,11-12H2,1-3H3/b5-4-
InChIKeyCHHZRFNKAMFSFL-PLNGDYQASA-N
XLogP2.15
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-benzyl-8-[(Z)-but-2-enyl]sulfanyl-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

7-benzyl-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 979250
7-benzyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 628923
2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 978604
1,7-dibenzyl-8-[(Z)-3-chlorobut-2-enyl]sulfanyl-3-methylpurine-2,6-dione
CID 1013499
benzyl 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 983101
N-benzyl-2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 1173816
8-benzylsulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
CID 788427
2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-cyclohexylacetamide
CID 1173813
8-[(E)-but-2-enyl]sulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 5310016
8-(3-chlorobut-2-enylsulfanyl)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 1124893
8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
CID 988007
1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-phenacylsulfanylpurine-2,6-dione
CID 988054

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-[(Z)-but-2-enyl]sulfanyl-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-benzyl-8-[(Z)-but-2-enyl]sulfanyl-1,3-dimethylpurine-2,6-dione (CID 92972238) is 7-benzyl-8-[(Z)-but-2-enyl]sulfanyl-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-[(Z)-but-2-enyl]sulfanyl-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-[(Z)-but-2-enyl]sulfanyl-1,3-dimethylpurine-2,6-dione is C/C=C\CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1.
What is the InChIKey of 7-benzyl-8-[(Z)-but-2-enyl]sulfanyl-1,3-dimethylpurine-2,6-dione?
The InChIKey is CHHZRFNKAMFSFL-PLNGDYQASA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-4-5-11-25-17-19-15-14(16(23)21(3)18(24)20(15)2)22(17)12-13-9-7-6-8-10-13/h4-10H,11-12H2,1-3H3/b5-4-.
What are the key properties of 7-benzyl-8-[(Z)-but-2-enyl]sulfanyl-1,3-dimethylpurine-2,6-dione?
7-benzyl-8-[(Z)-but-2-enyl]sulfanyl-1,3-dimethylpurine-2,6-dione has a molecular weight of 356.45 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-[(Z)-but-2-enyl]sulfanyl-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 92972238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).