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

C5H4N4OS — CID 1268185

IUPAC2-sulfanylidene-3,7-dihydropurin-6-one
SMILESO=c1[nH]c(=S)[nH]c2nc[nH]c12
InChIInChI=1S/C5H4N4OS/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
InChIKeyXNHFAGRBSMMFKL-UHFFFAOYSA-N
MW168.18 g/mol
LogP0.31
Rot. Bonds

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

2-sulfanylidene-3,7-dihydropurin-6-one (PubChem CID 1268185) has the molecular formula C5H4N4OS and a molecular weight of 168.18 g/mol. Its IUPAC name is 2-sulfanylidene-3,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-sulfanylidene-3,7-dihydropurin-6-one
PubChem CID1268185
Molecular FormulaC5H4N4OS
Molecular Weight168.18 g/mol
Exact Mass168.01
IUPAC Name2-sulfanylidene-3,7-dihydropurin-6-one
SMILESO=c1[nH]c(=S)[nH]c2nc[nH]c12
InChIInChI=1S/C5H4N4OS/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
InChIKeyXNHFAGRBSMMFKL-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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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-3,7-dihydropurin-6-one?
The IUPAC name of 2-sulfanylidene-3,7-dihydropurin-6-one (CID 1268185) is 2-sulfanylidene-3,7-dihydropurin-6-one.
What is the SMILES notation for 2-sulfanylidene-3,7-dihydropurin-6-one?
The canonical SMILES for 2-sulfanylidene-3,7-dihydropurin-6-one is O=c1[nH]c(=S)[nH]c2nc[nH]c12.
What is the InChIKey of 2-sulfanylidene-3,7-dihydropurin-6-one?
The InChIKey is XNHFAGRBSMMFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N4OS/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11).
What are the key properties of 2-sulfanylidene-3,7-dihydropurin-6-one?
2-sulfanylidene-3,7-dihydropurin-6-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 2-sulfanylidene-3,7-dihydropurin-6-one is sourced from PubChem (CID 1268185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).