3-sulfanyl-7H-purine-6-thione

C5H4N4S2 — CID 151036774

IUPAC3-sulfanyl-7H-purine-6-thione
SMILESS=c1ncn(S)c2nc[nH]c12
InChIInChI=1S/C5H4N4S2/c10-5-3-4(7-1-6-3)9(11)2-8-5/h1-2,11H,(H,6,7)
InChIKeyWLJSEWXROOCGTK-UHFFFAOYSA-N
MW184.25 g/mol
LogP1.18
Rot. Bonds

About 3-sulfanyl-7H-purine-6-thione

3-sulfanyl-7H-purine-6-thione (PubChem CID 151036774) has the molecular formula C5H4N4S2 and a molecular weight of 184.25 g/mol. Its IUPAC name is 3-sulfanyl-7H-purine-6-thione.

Molecular Properties

Compound Name3-sulfanyl-7H-purine-6-thione
PubChem CID151036774
Molecular FormulaC5H4N4S2
Molecular Weight184.25 g/mol
Exact Mass183.99
IUPAC Name3-sulfanyl-7H-purine-6-thione
SMILESS=c1ncn(S)c2nc[nH]c12
InChIInChI=1S/C5H4N4S2/c10-5-3-4(7-1-6-3)9(11)2-8-5/h1-2,11H,(H,6,7)
InChIKeyWLJSEWXROOCGTK-UHFFFAOYSA-N
XLogP1.18
TPSA46.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.25
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3,7-dihydropurine-6-thione;platinum
CID 71358741
1,3-dimethyl-7H-purine-2,6-dithione
CID 5376024
3-methyl-7H-purine-2,6-dithione
CID 131073202
2-amino-3,7-dihydropurine-6-thione
CID 156593677
1,3-dibutyl-7H-purine-2,6-dithione
CID 88786372
3-(2-methylpropyl)-7H-purine-2,6-dithione
CID 11776453
3-propyl-2-sulfanylidene-7H-purin-6-one
CID 11063703
5,8-dichloro-1H-quinazoline-4-thione
CID 107051749
3-bromo-7H-purin-6-imine
CID 136992972
sodium;3-chloro-7H-purin-6-one;hydride;hydrate
CID 173344855
1-methyl-3-propyl-6-sulfanylidene-7H-purin-2-one
CID 138319616
7-(4-methylphenyl)-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione
CID 95915720

Frequently Asked Questions

What is the IUPAC name of 3-sulfanyl-7H-purine-6-thione?
The IUPAC name of 3-sulfanyl-7H-purine-6-thione (CID 151036774) is 3-sulfanyl-7H-purine-6-thione.
What is the SMILES notation for 3-sulfanyl-7H-purine-6-thione?
The canonical SMILES for 3-sulfanyl-7H-purine-6-thione is S=c1ncn(S)c2nc[nH]c12.
What is the InChIKey of 3-sulfanyl-7H-purine-6-thione?
The InChIKey is WLJSEWXROOCGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N4S2/c10-5-3-4(7-1-6-3)9(11)2-8-5/h1-2,11H,(H,6,7).
What are the key properties of 3-sulfanyl-7H-purine-6-thione?
3-sulfanyl-7H-purine-6-thione has a molecular weight of 184.25 g/mol, XLogP of 1.18, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanyl-7H-purine-6-thione is sourced from PubChem (CID 151036774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).