3-methyl-7-[(4-methylphenyl)methyl]-8-sulfanylidene-9H-purine-2,6-dione

C14H14N4O2S — CID 677667

IUPAC3-methyl-7-[(4-methylphenyl)methyl]-8-sulfanylidene-9H-purine-2,6-dione
SMILESCc1ccc(Cn2c(=S)[nH]c3c2c(=O)[nH]c(=O)n3C)cc1
InChIInChI=1S/C14H14N4O2S/c1-8-3-5-9(6-4-8)7-18-10-11(15-14(18)21)17(2)13(20)16-12(10)19/h3-6H,7H2,1-2H3,(H,15,21)(H,16,19,20)
InChIKeyUBCDJOXBMSRYRD-UHFFFAOYSA-N
MW302.36 g/mol
LogP1.44
Rot. Bonds2

About 3-methyl-7-[(4-methylphenyl)methyl]-8-sulfanylidene-9H-purine-2,6-dione

3-methyl-7-[(4-methylphenyl)methyl]-8-sulfanylidene-9H-purine-2,6-dione (PubChem CID 677667) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is 3-methyl-7-[(4-methylphenyl)methyl]-8-sulfanylidene-9H-purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-[(4-methylphenyl)methyl]-8-sulfanylidene-9H-purine-2,6-dione
PubChem CID677667
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Name3-methyl-7-[(4-methylphenyl)methyl]-8-sulfanylidene-9H-purine-2,6-dione
SMILESCc1ccc(Cn2c(=S)[nH]c3c2c(=O)[nH]c(=O)n3C)cc1
InChIInChI=1S/C14H14N4O2S/c1-8-3-5-9(6-4-8)7-18-10-11(15-14(18)21)17(2)13(20)16-12(10)19/h3-6H,7H2,1-2H3,(H,15,21)(H,16,19,20)
InChIKeyUBCDJOXBMSRYRD-UHFFFAOYSA-N
XLogP1.44
TPSA75.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-methyl-7-[(4-methylphenyl)methyl]-8-sulfanylidene-9H-purine-2,6-dione 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 3-methyl-7-[(4-methylphenyl)methyl]-8-sulfanylidene-9H-purine-2,6-dione?
The IUPAC name of 3-methyl-7-[(4-methylphenyl)methyl]-8-sulfanylidene-9H-purine-2,6-dione (CID 677667) is 3-methyl-7-[(4-methylphenyl)methyl]-8-sulfanylidene-9H-purine-2,6-dione.
What is the SMILES notation for 3-methyl-7-[(4-methylphenyl)methyl]-8-sulfanylidene-9H-purine-2,6-dione?
The canonical SMILES for 3-methyl-7-[(4-methylphenyl)methyl]-8-sulfanylidene-9H-purine-2,6-dione is Cc1ccc(Cn2c(=S)[nH]c3c2c(=O)[nH]c(=O)n3C)cc1.
What is the InChIKey of 3-methyl-7-[(4-methylphenyl)methyl]-8-sulfanylidene-9H-purine-2,6-dione?
The InChIKey is UBCDJOXBMSRYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c1-8-3-5-9(6-4-8)7-18-10-11(15-14(18)21)17(2)13(20)16-12(10)19/h3-6H,7H2,1-2H3,(H,15,21)(H,16,19,20).
What are the key properties of 3-methyl-7-[(4-methylphenyl)methyl]-8-sulfanylidene-9H-purine-2,6-dione?
3-methyl-7-[(4-methylphenyl)methyl]-8-sulfanylidene-9H-purine-2,6-dione has a molecular weight of 302.36 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[(4-methylphenyl)methyl]-8-sulfanylidene-9H-purine-2,6-dione is sourced from PubChem (CID 677667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).