8-benzylsulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione

C17H18N4O2S — CID 788427

IUPAC8-benzylsulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(SCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H18N4O2S/c1-4-10-21-13-14(19(2)17(23)20(3)15(13)22)18-16(21)24-11-12-8-6-5-7-9-12/h4-9H,1,10-11H2,2-3H3
InChIKeyVYYUXIMLGZAHCA-UHFFFAOYSA-N
MW342.42 g/mol
LogP1.91
Rot. Bonds5

About 8-benzylsulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione

8-benzylsulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione (PubChem CID 788427) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 8-benzylsulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione.

Molecular Properties

Compound Name8-benzylsulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
PubChem CID788427
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name8-benzylsulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(SCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H18N4O2S/c1-4-10-21-13-14(19(2)17(23)20(3)15(13)22)18-16(21)24-11-12-8-6-5-7-9-12/h4-9H,1,10-11H2,2-3H3
InChIKeyVYYUXIMLGZAHCA-UHFFFAOYSA-N
XLogP1.91
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)-7-prop-2-enylpurine-2,6-dione
CID 1081549
8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
CID 988007
8-benzylsulfanyl-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 3672300
1,3-dimethyl-8-[(4-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)purine-2,6-dione
CID 987998
7-benzyl-8-[(Z)-but-2-enyl]sulfanyl-1,3-dimethylpurine-2,6-dione
CID 92972238
1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)purine-2,6-dione
CID 987958
7-benzyl-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 979250
ethyl 2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate
CID 788442
8-[(2S)-butan-2-yl]sulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
CID 788425
7-benzyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 628923
1,3-dimethyl-8-(2-methylprop-2-enylsulfanyl)-7-(3-phenylpropyl)purine-2,6-dione
CID 1081550
N-tert-butyl-2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetamide
CID 6458625

Frequently Asked Questions

What is the IUPAC name of 8-benzylsulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione?
The IUPAC name of 8-benzylsulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione (CID 788427) is 8-benzylsulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione.
What is the SMILES notation for 8-benzylsulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione?
The canonical SMILES for 8-benzylsulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione is C=CCn1c(SCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-benzylsulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione?
The InChIKey is VYYUXIMLGZAHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-4-10-21-13-14(19(2)17(23)20(3)15(13)22)18-16(21)24-11-12-8-6-5-7-9-12/h4-9H,1,10-11H2,2-3H3.
What are the key properties of 8-benzylsulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione?
8-benzylsulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione has a molecular weight of 342.42 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzylsulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione is sourced from PubChem (CID 788427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).