1-(2-methylpropyl)-2-sulfanylidenepurin-6-one

C9H10N4OS — CID 71462358

IUPAC1-(2-methylpropyl)-2-sulfanylidenepurin-6-one
SMILESCC(C)CN1C(=O)C2=NC=NC2=NC1=S
InChIInChI=1S/C9H10N4OS/c1-5(2)3-13-8(14)6-7(11-4-10-6)12-9(13)15/h4-5H,3H2,1-2H3
InChIKeyOPNWLAHHKIDKHQ-UHFFFAOYSA-N
MW222.27 g/mol
LogP0.65
Rot. Bonds2

About 1-(2-methylpropyl)-2-sulfanylidenepurin-6-one

1-(2-methylpropyl)-2-sulfanylidenepurin-6-one (PubChem CID 71462358) has the molecular formula C9H10N4OS and a molecular weight of 222.27 g/mol. Its IUPAC name is 1-(2-methylpropyl)-2-sulfanylidenepurin-6-one.

Molecular Properties

Compound Name1-(2-methylpropyl)-2-sulfanylidenepurin-6-one
PubChem CID71462358
Molecular FormulaC9H10N4OS
Molecular Weight222.27 g/mol
Exact Mass222.06
IUPAC Name1-(2-methylpropyl)-2-sulfanylidenepurin-6-one
SMILESCC(C)CN1C(=O)C2=NC=NC2=NC1=S
InChIInChI=1S/C9H10N4OS/c1-5(2)3-13-8(14)6-7(11-4-10-6)12-9(13)15/h4-5H,3H2,1-2H3
InChIKeyOPNWLAHHKIDKHQ-UHFFFAOYSA-N
XLogP0.65
TPSA57.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-methylpropyl)-2-sulfanylidenepurin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-2-sulfanylidenepurin-6-one?
The IUPAC name of 1-(2-methylpropyl)-2-sulfanylidenepurin-6-one (CID 71462358) is 1-(2-methylpropyl)-2-sulfanylidenepurin-6-one.
What is the SMILES notation for 1-(2-methylpropyl)-2-sulfanylidenepurin-6-one?
The canonical SMILES for 1-(2-methylpropyl)-2-sulfanylidenepurin-6-one is CC(C)CN1C(=O)C2=NC=NC2=NC1=S.
What is the InChIKey of 1-(2-methylpropyl)-2-sulfanylidenepurin-6-one?
The InChIKey is OPNWLAHHKIDKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4OS/c1-5(2)3-13-8(14)6-7(11-4-10-6)12-9(13)15/h4-5H,3H2,1-2H3.
What are the key properties of 1-(2-methylpropyl)-2-sulfanylidenepurin-6-one?
1-(2-methylpropyl)-2-sulfanylidenepurin-6-one has a molecular weight of 222.27 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-2-sulfanylidenepurin-6-one is sourced from PubChem (CID 71462358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).