3-methyl-7-(2-methylprop-2-enyl)-8-sulfanylidene-9H-purine-2,6-dione

C10H12N4O2S — CID 776773

IUPAC3-methyl-7-(2-methylprop-2-enyl)-8-sulfanylidene-9H-purine-2,6-dione
SMILESC=C(C)Cn1c(=S)[nH]c2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C10H12N4O2S/c1-5(2)4-14-6-7(11-10(14)17)13(3)9(16)12-8(6)15/h1,4H2,2-3H3,(H,11,17)(H,12,15,16)
InChIKeyDZKYZRQISKBGDM-UHFFFAOYSA-N
MW252.30 g/mol
LogP0.66
Rot. Bonds2

About 3-methyl-7-(2-methylprop-2-enyl)-8-sulfanylidene-9H-purine-2,6-dione

3-methyl-7-(2-methylprop-2-enyl)-8-sulfanylidene-9H-purine-2,6-dione (PubChem CID 776773) has the molecular formula C10H12N4O2S and a molecular weight of 252.30 g/mol. Its IUPAC name is 3-methyl-7-(2-methylprop-2-enyl)-8-sulfanylidene-9H-purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-(2-methylprop-2-enyl)-8-sulfanylidene-9H-purine-2,6-dione
PubChem CID776773
Molecular FormulaC10H12N4O2S
Molecular Weight252.30 g/mol
Exact Mass252.07
IUPAC Name3-methyl-7-(2-methylprop-2-enyl)-8-sulfanylidene-9H-purine-2,6-dione
SMILESC=C(C)Cn1c(=S)[nH]c2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C10H12N4O2S/c1-5(2)4-14-6-7(11-10(14)17)13(3)9(16)12-8(6)15/h1,4H2,2-3H3,(H,11,17)(H,12,15,16)
InChIKeyDZKYZRQISKBGDM-UHFFFAOYSA-N
XLogP0.66
TPSA75.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(2-methylprop-2-enyl)-8-sulfanylidene-9H-purine-2,6-dione?
The IUPAC name of 3-methyl-7-(2-methylprop-2-enyl)-8-sulfanylidene-9H-purine-2,6-dione (CID 776773) is 3-methyl-7-(2-methylprop-2-enyl)-8-sulfanylidene-9H-purine-2,6-dione.
What is the SMILES notation for 3-methyl-7-(2-methylprop-2-enyl)-8-sulfanylidene-9H-purine-2,6-dione?
The canonical SMILES for 3-methyl-7-(2-methylprop-2-enyl)-8-sulfanylidene-9H-purine-2,6-dione is C=C(C)Cn1c(=S)[nH]c2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 3-methyl-7-(2-methylprop-2-enyl)-8-sulfanylidene-9H-purine-2,6-dione?
The InChIKey is DZKYZRQISKBGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2S/c1-5(2)4-14-6-7(11-10(14)17)13(3)9(16)12-8(6)15/h1,4H2,2-3H3,(H,11,17)(H,12,15,16).
What are the key properties of 3-methyl-7-(2-methylprop-2-enyl)-8-sulfanylidene-9H-purine-2,6-dione?
3-methyl-7-(2-methylprop-2-enyl)-8-sulfanylidene-9H-purine-2,6-dione has a molecular weight of 252.30 g/mol, XLogP of 0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(2-methylprop-2-enyl)-8-sulfanylidene-9H-purine-2,6-dione is sourced from PubChem (CID 776773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).