1,3-dimethyl-8-sulfanylidenepurine-2,6-dione

C7H6N4O2S — CID 78205811

IUPAC1,3-dimethyl-8-sulfanylidenepurine-2,6-dione
SMILESCn1c(=O)c2c(n(C)c1=O)=NC(=S)N=2
InChIInChI=1S/C7H6N4O2S/c1-10-4-3(8-6(14)9-4)5(12)11(2)7(10)13/h1-2H3
InChIKeyMNOLDEWETDDULX-UHFFFAOYSA-N
MW210.22 g/mol
LogP-2.38
Rot. Bonds

About 1,3-dimethyl-8-sulfanylidenepurine-2,6-dione

1,3-dimethyl-8-sulfanylidenepurine-2,6-dione (PubChem CID 78205811) has the molecular formula C7H6N4O2S and a molecular weight of 210.22 g/mol. Its IUPAC name is 1,3-dimethyl-8-sulfanylidenepurine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-sulfanylidenepurine-2,6-dione
PubChem CID78205811
Molecular FormulaC7H6N4O2S
Molecular Weight210.22 g/mol
Exact Mass210.02
IUPAC Name1,3-dimethyl-8-sulfanylidenepurine-2,6-dione
SMILESCn1c(=O)c2c(n(C)c1=O)=NC(=S)N=2
InChIInChI=1S/C7H6N4O2S/c1-10-4-3(8-6(14)9-4)5(12)11(2)7(10)13/h1-2H3
InChIKeyMNOLDEWETDDULX-UHFFFAOYSA-N
XLogP-2.38
TPSA68.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.22
LogP ≤ 5-2.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Xanthine, 1,3,8,8-tetramethyl-
CID 120343
1,3-Dimethylpurine-2,6,8-trione
CID 14754220
1-Methyl-2,6-dioxo-8-sulfanylidenepurine-3-carboxylic acid
CID 90469881
1-Methylpurine-2,6-dione
CID 9942236
1H-Purine-2,6,8(3H)-trione,7,9-dihydro-3-methyl-
CID 10035199
1,3-Dimethyl-8-sulfonylpurine-2,6-dione
CID 23135052
1,3-Diethyl-2-sulfanylidenepurine-6,8-dione
CID 71060262
3-Methyl-8-sulfanylidenepurine-2,6-dione
CID 78302185
1-methyl-3H-purine-2,6,8-trione
CID 136250268
1,3-Dimethyl-8-(oxomethylidene)purine-2,6-dione;hydrate
CID 174357024
1,3-dimethyl-2H-purine-6,8-dione
CID 177270599
(5-Imino-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-ylidene)cyanamide
CID 21857658

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-sulfanylidenepurine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-sulfanylidenepurine-2,6-dione (CID 78205811) is 1,3-dimethyl-8-sulfanylidenepurine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-sulfanylidenepurine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-sulfanylidenepurine-2,6-dione is Cn1c(=O)c2c(n(C)c1=O)=NC(=S)N=2.
What is the InChIKey of 1,3-dimethyl-8-sulfanylidenepurine-2,6-dione?
The InChIKey is MNOLDEWETDDULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O2S/c1-10-4-3(8-6(14)9-4)5(12)11(2)7(10)13/h1-2H3.
What are the key properties of 1,3-dimethyl-8-sulfanylidenepurine-2,6-dione?
1,3-dimethyl-8-sulfanylidenepurine-2,6-dione has a molecular weight of 210.22 g/mol, XLogP of -2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-sulfanylidenepurine-2,6-dione is sourced from PubChem (CID 78205811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).