1,3-dimethyl-7-prop-2-enyl-8-sulfanylidene-5H-purine-2,6-dione

C10H12N4O2S — CID 78204857

IUPAC1,3-dimethyl-7-prop-2-enyl-8-sulfanylidene-5H-purine-2,6-dione
SMILESC=CCN1C(=S)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C10H12N4O2S/c1-4-5-14-6-7(11-9(14)17)12(2)10(16)13(3)8(6)15/h4,6H,1,5H2,2-3H3
InChIKeyRMFWXEPAYKBIOJ-UHFFFAOYSA-N
MW252.30 g/mol
LogP0.06
Rot. Bonds2

About 1,3-dimethyl-7-prop-2-enyl-8-sulfanylidene-5H-purine-2,6-dione

1,3-dimethyl-7-prop-2-enyl-8-sulfanylidene-5H-purine-2,6-dione (PubChem CID 78204857) has the molecular formula C10H12N4O2S and a molecular weight of 252.30 g/mol. Its IUPAC name is 1,3-dimethyl-7-prop-2-enyl-8-sulfanylidene-5H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-prop-2-enyl-8-sulfanylidene-5H-purine-2,6-dione
PubChem CID78204857
Molecular FormulaC10H12N4O2S
Molecular Weight252.30 g/mol
Exact Mass252.07
IUPAC Name1,3-dimethyl-7-prop-2-enyl-8-sulfanylidene-5H-purine-2,6-dione
SMILESC=CCN1C(=S)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C10H12N4O2S/c1-4-5-14-6-7(11-9(14)17)12(2)10(16)13(3)8(6)15/h4,6H,1,5H2,2-3H3
InChIKeyRMFWXEPAYKBIOJ-UHFFFAOYSA-N
XLogP0.06
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-7-propan-2-yl-8-sulfanylidene-5H-purine-2,6-dione
CID 24869251
3,7-Dimethyl-1-prop-2-enyl-4,5-dihydropurine-2,6-dione
CID 135044914
2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)acetamide
CID 133606167
8-ethynyl-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione
CID 73198848
2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 73269129
1,3,7-trimethyl-8-sulfanylidene-5H-purine-2,6-dione
CID 73729564
8-bromo-3-methyl-7-(3-oxobutan-2-yl)-1-prop-2-enyl-5H-purin-7-ium-2,6-dione
CID 74776475
1-ethyl-3,7-dimethyl-8-sulfanylidene-5H-purine-2,6-dione
CID 75118019
7-(2-isothiocyanatoethyl)-1,3-dimethyl-8-propyl-5H-purin-7-ium-2,6-dione
CID 75609007
2-(3,8-dimethyl-2,6-dioxo-7-prop-2-enyl-5H-purin-7-ium-1-yl)acetonitrile
CID 75609030
3,7-dimethyl-1-prop-2-enyl-5H-purin-7-ium-2,6-dione
CID 77114682
1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione
CID 77114688

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-prop-2-enyl-8-sulfanylidene-5H-purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-prop-2-enyl-8-sulfanylidene-5H-purine-2,6-dione (CID 78204857) is 1,3-dimethyl-7-prop-2-enyl-8-sulfanylidene-5H-purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-prop-2-enyl-8-sulfanylidene-5H-purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-prop-2-enyl-8-sulfanylidene-5H-purine-2,6-dione is C=CCN1C(=S)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 1,3-dimethyl-7-prop-2-enyl-8-sulfanylidene-5H-purine-2,6-dione?
The InChIKey is RMFWXEPAYKBIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2S/c1-4-5-14-6-7(11-9(14)17)12(2)10(16)13(3)8(6)15/h4,6H,1,5H2,2-3H3.
What are the key properties of 1,3-dimethyl-7-prop-2-enyl-8-sulfanylidene-5H-purine-2,6-dione?
1,3-dimethyl-7-prop-2-enyl-8-sulfanylidene-5H-purine-2,6-dione has a molecular weight of 252.30 g/mol, XLogP of 0.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-prop-2-enyl-8-sulfanylidene-5H-purine-2,6-dione is sourced from PubChem (CID 78204857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).