7-[(E)-but-2-enyl]-8-[(E)-but-2-enyl]sulfanyl-3-methyl-4,5-dihydropurine-2,6-dione

C14H20N4O2S — CID 167999158

IUPAC7-[(E)-but-2-enyl]-8-[(E)-but-2-enyl]sulfanyl-3-methyl-4,5-dihydropurine-2,6-dione
SMILESC/C=C/CSC1=NC2C(C(=O)NC(=O)N2C)N1C/C=C/C
InChIInChI=1S/C14H20N4O2S/c1-4-6-8-18-10-11(15-14(18)21-9-7-5-2)17(3)13(20)16-12(10)19/h4-7,10-11H,8-9H2,1-3H3,(H,16,19,20)/b6-4+,7-5+
InChIKeyFXIGIQBLZWWSQD-YDFGWWAZSA-N
MW308.41 g/mol
LogP1.42
Rot. Bonds4

About 7-[(E)-but-2-enyl]-8-[(E)-but-2-enyl]sulfanyl-3-methyl-4,5-dihydropurine-2,6-dione

7-[(E)-but-2-enyl]-8-[(E)-but-2-enyl]sulfanyl-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 167999158) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 7-[(E)-but-2-enyl]-8-[(E)-but-2-enyl]sulfanyl-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-[(E)-but-2-enyl]-8-[(E)-but-2-enyl]sulfanyl-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID167999158
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name7-[(E)-but-2-enyl]-8-[(E)-but-2-enyl]sulfanyl-3-methyl-4,5-dihydropurine-2,6-dione
SMILESC/C=C/CSC1=NC2C(C(=O)NC(=O)N2C)N1C/C=C/C
InChIInChI=1S/C14H20N4O2S/c1-4-6-8-18-10-11(15-14(18)21-9-7-5-2)17(3)13(20)16-12(10)19/h4-7,10-11H,8-9H2,1-3H3,(H,16,19,20)/b6-4+,7-5+
InChIKeyFXIGIQBLZWWSQD-YDFGWWAZSA-N
XLogP1.42
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[(E)-but-2-enyl]-8-[(E)-but-2-enyl]sulfanyl-3-methyl-4,5-dihydropurine-2,6-dione with MolForge

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Related Compounds

8-[(E)-but-2-enyl]sulfanyl-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 167999169
7-[(E)-but-2-enyl]-3-methyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione
CID 167999060
3-methyl-8-(3-methylbutylsulfanyl)-7-prop-2-enyl-4,5-dihydropurine-2,6-dione
CID 78206148
7-benzyl-3-methyl-8-prop-2-enylsulfanyl-4,5-dihydropurine-2,6-dione
CID 78295994
7-[(4-chlorophenyl)methyl]-3-methyl-8-prop-2-enylsulfanyl-4,5-dihydropurine-2,6-dione
CID 78303522
8-ethylsulfanyl-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78302970
3-methyl-7-pentyl-8-propylsulfanyl-4,5-dihydropurine-2,6-dione
CID 78302971
3-[(3-methyl-2,6-dioxo-7-propyl-4,5-dihydropurin-8-yl)sulfanyl]propanoic acid
CID 78206844
8-butylsulfanyl-7-decyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 78303715
8-butylsulfanyl-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 78334732
8-[(2-chlorophenyl)methylsulfanyl]-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione
CID 78212588
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

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-but-2-enyl]-8-[(E)-but-2-enyl]sulfanyl-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-[(E)-but-2-enyl]-8-[(E)-but-2-enyl]sulfanyl-3-methyl-4,5-dihydropurine-2,6-dione (CID 167999158) is 7-[(E)-but-2-enyl]-8-[(E)-but-2-enyl]sulfanyl-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-[(E)-but-2-enyl]-8-[(E)-but-2-enyl]sulfanyl-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-[(E)-but-2-enyl]-8-[(E)-but-2-enyl]sulfanyl-3-methyl-4,5-dihydropurine-2,6-dione is C/C=C/CSC1=NC2C(C(=O)NC(=O)N2C)N1C/C=C/C.
What is the InChIKey of 7-[(E)-but-2-enyl]-8-[(E)-but-2-enyl]sulfanyl-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is FXIGIQBLZWWSQD-YDFGWWAZSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-4-6-8-18-10-11(15-14(18)21-9-7-5-2)17(3)13(20)16-12(10)19/h4-7,10-11H,8-9H2,1-3H3,(H,16,19,20)/b6-4+,7-5+.
What are the key properties of 7-[(E)-but-2-enyl]-8-[(E)-but-2-enyl]sulfanyl-3-methyl-4,5-dihydropurine-2,6-dione?
7-[(E)-but-2-enyl]-8-[(E)-but-2-enyl]sulfanyl-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 308.41 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-but-2-enyl]-8-[(E)-but-2-enyl]sulfanyl-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 167999158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).