3-methyl-7-[(4-methylphenyl)methyl]-8-sulfanylidene-5,9-dihydro-4H-purine-2,6-dione

C14H16N4O2S — CID 78203633

IUPAC3-methyl-7-[(4-methylphenyl)methyl]-8-sulfanylidene-5,9-dihydro-4H-purine-2,6-dione
SMILESCc1ccc(CN2C(=S)NC3C2C(=O)NC(=O)N3C)cc1
InChIInChI=1S/C14H16N4O2S/c1-8-3-5-9(6-4-8)7-18-10-11(15-14(18)21)17(2)13(20)16-12(10)19/h3-6,10-11H,7H2,1-2H3,(H,15,21)(H,16,19,20)
InChIKeyOZNMAERJNJKOLM-UHFFFAOYSA-N
MW304.38 g/mol
LogP0.56
Rot. Bonds2

About 3-methyl-7-[(4-methylphenyl)methyl]-8-sulfanylidene-5,9-dihydro-4H-purine-2,6-dione

3-methyl-7-[(4-methylphenyl)methyl]-8-sulfanylidene-5,9-dihydro-4H-purine-2,6-dione (PubChem CID 78203633) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 3-methyl-7-[(4-methylphenyl)methyl]-8-sulfanylidene-5,9-dihydro-4H-purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-[(4-methylphenyl)methyl]-8-sulfanylidene-5,9-dihydro-4H-purine-2,6-dione
PubChem CID78203633
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name3-methyl-7-[(4-methylphenyl)methyl]-8-sulfanylidene-5,9-dihydro-4H-purine-2,6-dione
SMILESCc1ccc(CN2C(=S)NC3C2C(=O)NC(=O)N3C)cc1
InChIInChI=1S/C14H16N4O2S/c1-8-3-5-9(6-4-8)7-18-10-11(15-14(18)21)17(2)13(20)16-12(10)19/h3-6,10-11H,7H2,1-2H3,(H,15,21)(H,16,19,20)
InChIKeyOZNMAERJNJKOLM-UHFFFAOYSA-N
XLogP0.56
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
CID 73327782
7-[(4-chlorophenyl)methyl]-3-methyl-8-(4-methylphenyl)sulfanyl-4,5-dihydropurine-2,6-dione
CID 78379453
3-methyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 78212822
7-[(4-chlorophenyl)methyl]-3-methyl-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione
CID 156589687
8-benzylimino-7-[(2-chlorophenyl)methyl]-3-methyl-5,9-dihydro-4H-purine-2,6-dione
CID 137264840
8-[(2-chlorophenyl)methylimino]-3-methyl-7-[(2-methylphenyl)methyl]-5,9-dihydro-4H-purine-2,6-dione
CID 156593011
3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-propyl-4,5-dihydropurine-2,6-dione
CID 78203711
7-butyl-3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 73327360
5-[(4-chlorophenyl)methyl]-8-(4-fluorophenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74770108
8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-[(4-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione
CID 73219775
7-[(3-chlorophenyl)methyl]-3-methyl-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione
CID 156589688
5-[(4-bromophenyl)methyl]-8-(4-fluorophenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74770118

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[(4-methylphenyl)methyl]-8-sulfanylidene-5,9-dihydro-4H-purine-2,6-dione?
The IUPAC name of 3-methyl-7-[(4-methylphenyl)methyl]-8-sulfanylidene-5,9-dihydro-4H-purine-2,6-dione (CID 78203633) is 3-methyl-7-[(4-methylphenyl)methyl]-8-sulfanylidene-5,9-dihydro-4H-purine-2,6-dione.
What is the SMILES notation for 3-methyl-7-[(4-methylphenyl)methyl]-8-sulfanylidene-5,9-dihydro-4H-purine-2,6-dione?
The canonical SMILES for 3-methyl-7-[(4-methylphenyl)methyl]-8-sulfanylidene-5,9-dihydro-4H-purine-2,6-dione is Cc1ccc(CN2C(=S)NC3C2C(=O)NC(=O)N3C)cc1.
What is the InChIKey of 3-methyl-7-[(4-methylphenyl)methyl]-8-sulfanylidene-5,9-dihydro-4H-purine-2,6-dione?
The InChIKey is OZNMAERJNJKOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-8-3-5-9(6-4-8)7-18-10-11(15-14(18)21)17(2)13(20)16-12(10)19/h3-6,10-11H,7H2,1-2H3,(H,15,21)(H,16,19,20).
What are the key properties of 3-methyl-7-[(4-methylphenyl)methyl]-8-sulfanylidene-5,9-dihydro-4H-purine-2,6-dione?
3-methyl-7-[(4-methylphenyl)methyl]-8-sulfanylidene-5,9-dihydro-4H-purine-2,6-dione has a molecular weight of 304.38 g/mol, XLogP of 0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[(4-methylphenyl)methyl]-8-sulfanylidene-5,9-dihydro-4H-purine-2,6-dione is sourced from PubChem (CID 78203633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).