3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-sulfanylidene-5H-purine-2,6-dione

C15H16N4O2S — CID 74526090

IUPAC3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-sulfanylidene-5H-purine-2,6-dione
SMILESCc1ccc(CN2C(=O)C3C(=NC(=S)N3C)N(C)C2=O)cc1
InChIInChI=1S/C15H16N4O2S/c1-9-4-6-10(7-5-9)8-19-13(20)11-12(18(3)15(19)21)16-14(22)17(11)2/h4-7,11H,8H2,1-3H3
InChIKeyAOJAIEWISLLJGI-UHFFFAOYSA-N
MW316.39 g/mol
LogP1.39
Rot. Bonds2

About 3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-sulfanylidene-5H-purine-2,6-dione

3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-sulfanylidene-5H-purine-2,6-dione (PubChem CID 74526090) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-sulfanylidene-5H-purine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-sulfanylidene-5H-purine-2,6-dione
PubChem CID74526090
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC Name3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-sulfanylidene-5H-purine-2,6-dione
SMILESCc1ccc(CN2C(=O)C3C(=NC(=S)N3C)N(C)C2=O)cc1
InChIInChI=1S/C15H16N4O2S/c1-9-4-6-10(7-5-9)8-19-13(20)11-12(18(3)15(19)21)16-14(22)17(11)2/h4-7,11H,8H2,1-3H3
InChIKeyAOJAIEWISLLJGI-UHFFFAOYSA-N
XLogP1.39
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,7,8-trimethyl-2,6-bis[(4-methylphenyl)methyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283007
4,7-dimethyl-2-[(4-methylphenyl)methyl]-6-(oxolan-2-ylmethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 74690219
5-methyl-3-[(4-methylphenyl)methyl]-4-sulfanylidene-1,3-oxazolidin-2-one
CID 102188088
8-[(4-fluorophenyl)methylsulfanyl]-3,7-dimethyl-1-[(4-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione
CID 74526103
2-[(4-bromophenyl)methyl]-4,7-dimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
CID 78370316
4-methyl-6-(2-methylphenyl)-2-[(4-methylphenyl)methyl]-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78369224
9-(4-ethylphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78379225
4-methyl-2-[(4-methylphenyl)methyl]-7-phenyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione
CID 73283827
1-benzyl-3,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 86189185
2-[(4-methylphenyl)methyl]-3-sulfanylideneisoindol-1-one
CID 166444706
3,7,9-trimethyl-1-[(4-methylphenyl)methyl]-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999612
6-(furan-2-ylmethyl)-4-methyl-2-[(3-methylphenyl)methyl]-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 78313595

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-sulfanylidene-5H-purine-2,6-dione?
The IUPAC name of 3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-sulfanylidene-5H-purine-2,6-dione (CID 74526090) is 3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-sulfanylidene-5H-purine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-sulfanylidene-5H-purine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-sulfanylidene-5H-purine-2,6-dione is Cc1ccc(CN2C(=O)C3C(=NC(=S)N3C)N(C)C2=O)cc1.
What is the InChIKey of 3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-sulfanylidene-5H-purine-2,6-dione?
The InChIKey is AOJAIEWISLLJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S/c1-9-4-6-10(7-5-9)8-19-13(20)11-12(18(3)15(19)21)16-14(22)17(11)2/h4-7,11H,8H2,1-3H3.
What are the key properties of 3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-sulfanylidene-5H-purine-2,6-dione?
3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-sulfanylidene-5H-purine-2,6-dione has a molecular weight of 316.39 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-sulfanylidene-5H-purine-2,6-dione is sourced from PubChem (CID 74526090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).