7-methyl-6-sulfanylidene-3H-purin-2-one

C6H6N4OS — CID 3667907

IUPAC7-methyl-6-sulfanylidene-3H-purin-2-one
SMILESCn1cnc2[nH]c(=O)[nH]c(=S)c21
InChIInChI=1S/C6H6N4OS/c1-10-2-7-4-3(10)5(12)9-6(11)8-4/h2H,1H3,(H2,8,9,11,12)
InChIKeyBVJKWTIGJVUGCY-UHFFFAOYSA-N
MW182.21 g/mol
LogP0.32
Rot. Bonds

About 7-methyl-6-sulfanylidene-3H-purin-2-one

7-methyl-6-sulfanylidene-3H-purin-2-one (PubChem CID 3667907) has the molecular formula C6H6N4OS and a molecular weight of 182.21 g/mol. Its IUPAC name is 7-methyl-6-sulfanylidene-3H-purin-2-one.

Molecular Properties

Compound Name7-methyl-6-sulfanylidene-3H-purin-2-one
PubChem CID3667907
Molecular FormulaC6H6N4OS
Molecular Weight182.21 g/mol
Exact Mass182.03
IUPAC Name7-methyl-6-sulfanylidene-3H-purin-2-one
SMILESCn1cnc2[nH]c(=O)[nH]c(=S)c21
InChIInChI=1S/C6H6N4OS/c1-10-2-7-4-3(10)5(12)9-6(11)8-4/h2H,1H3,(H2,8,9,11,12)
InChIKeyBVJKWTIGJVUGCY-UHFFFAOYSA-N
XLogP0.32
TPSA66.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.21
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-Thioxanthine
CID 1268107
3,9-Dihydro-1H-purine-2,6-dithione
CID 1268252
1,3,6,7-Tetrahydro-1,3,7-trimethyl-6-thioxo-2H-purin-2-one
CID 25768
6-Mercapto-9-methylpurine
CID 3034000
alpha-Sarcin (Aspergillus giganteus)
CID 165365722
1H-Purine-2,6-dithione, 3,7-dihydro-1,3,7-trimethyl-
CID 614598
7-Methyl-6-mercaptopurine
CID 3034139
3,7-Dimethylisoguanine
CID 12205232
6H-Purine-6-thione, 1,7-dihydro-2-amino-7-methyl-
CID 3038007
Nsc7863
CID 4388546
2-sulfanylidene-3,4-dihydro-1H-imidazo[1,5-a]pyrimidine-8-carbothioamide
CID 9794350
1-methyl-3-(2-methylpropyl)-6-sulfanylidene-7H-purin-2-one
CID 21715755

Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-sulfanylidene-3H-purin-2-one?
The IUPAC name of 7-methyl-6-sulfanylidene-3H-purin-2-one (CID 3667907) is 7-methyl-6-sulfanylidene-3H-purin-2-one.
What is the SMILES notation for 7-methyl-6-sulfanylidene-3H-purin-2-one?
The canonical SMILES for 7-methyl-6-sulfanylidene-3H-purin-2-one is Cn1cnc2[nH]c(=O)[nH]c(=S)c21.
What is the InChIKey of 7-methyl-6-sulfanylidene-3H-purin-2-one?
The InChIKey is BVJKWTIGJVUGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4OS/c1-10-2-7-4-3(10)5(12)9-6(11)8-4/h2H,1H3,(H2,8,9,11,12).
What are the key properties of 7-methyl-6-sulfanylidene-3H-purin-2-one?
7-methyl-6-sulfanylidene-3H-purin-2-one has a molecular weight of 182.21 g/mol, XLogP of 0.32, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-6-sulfanylidene-3H-purin-2-one is sourced from PubChem (CID 3667907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).