6-sulfanylidene-3,7-dihydropurin-2-one

C5H4N4OS — CID 1268107

IUPAC6-sulfanylidene-3,7-dihydropurin-2-one
SMILESO=c1[nH]c(=S)c2[nH]cnc2[nH]1
InChIInChI=1S/C5H4N4OS/c10-5-8-3-2(4(11)9-5)6-1-7-3/h1H,(H3,6,7,8,9,10,11)
InChIKeyRJOXFJDOUQJOMQ-UHFFFAOYSA-N
MW168.18 g/mol
LogP0.31
Rot. Bonds

About 6-sulfanylidene-3,7-dihydropurin-2-one

6-sulfanylidene-3,7-dihydropurin-2-one (PubChem CID 1268107) has the molecular formula C5H4N4OS and a molecular weight of 168.18 g/mol. Its IUPAC name is 6-sulfanylidene-3,7-dihydropurin-2-one.

Molecular Properties

Compound Name6-sulfanylidene-3,7-dihydropurin-2-one
PubChem CID1268107
Molecular FormulaC5H4N4OS
Molecular Weight168.18 g/mol
Exact Mass168.01
IUPAC Name6-sulfanylidene-3,7-dihydropurin-2-one
SMILESO=c1[nH]c(=S)c2[nH]cnc2[nH]1
InChIInChI=1S/C5H4N4OS/c10-5-8-3-2(4(11)9-5)6-1-7-3/h1H,(H3,6,7,8,9,10,11)
InChIKeyRJOXFJDOUQJOMQ-UHFFFAOYSA-N
XLogP0.31
TPSA77.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.18
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Mercaptopurine
CID 667490
Thioguanine
CID 2723601
6-Mercaptopurine Monohydrate
CID 2724350
2-Thioxanthine
CID 1268185
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
1-Methylthioguanine
CID 3032391
1-Methyl-6-thiopurine
CID 3614737
alpha-Sarcin (Aspergillus giganteus)
CID 165365722
3-methyl-2-sulfanylidene-2,3,6,7-tetrahydro-1H-purin-6-one
CID 3032845
Nsc7863
CID 4388546
1-methyl-3-(2-methylpropyl)-6-sulfanylidene-7H-purin-2-one
CID 21715755

Frequently Asked Questions

What is the IUPAC name of 6-sulfanylidene-3,7-dihydropurin-2-one?
The IUPAC name of 6-sulfanylidene-3,7-dihydropurin-2-one (CID 1268107) is 6-sulfanylidene-3,7-dihydropurin-2-one.
What is the SMILES notation for 6-sulfanylidene-3,7-dihydropurin-2-one?
The canonical SMILES for 6-sulfanylidene-3,7-dihydropurin-2-one is O=c1[nH]c(=S)c2[nH]cnc2[nH]1.
What is the InChIKey of 6-sulfanylidene-3,7-dihydropurin-2-one?
The InChIKey is RJOXFJDOUQJOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N4OS/c10-5-8-3-2(4(11)9-5)6-1-7-3/h1H,(H3,6,7,8,9,10,11).
What are the key properties of 6-sulfanylidene-3,7-dihydropurin-2-one?
6-sulfanylidene-3,7-dihydropurin-2-one has a molecular weight of 168.18 g/mol, XLogP of 0.31, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-sulfanylidene-3,7-dihydropurin-2-one is sourced from PubChem (CID 1268107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).