2,6-diamino-7,9-dihydropurine-8-thione

C5H6N6S — CID 5355144

IUPAC2,6-diamino-7,9-dihydropurine-8-thione
SMILESNc1nc(N)c2[nH]c(=S)[nH]c2n1
InChIInChI=1S/C5H6N6S/c6-2-1-3(10-4(7)9-2)11-5(12)8-1/h(H6,6,7,8,9,10,11,12)
InChIKeyVKXYEVRDQVTHAB-UHFFFAOYSA-N
MW182.21 g/mol
LogP0.18
Rot. Bonds

About 2,6-diamino-7,9-dihydropurine-8-thione

2,6-diamino-7,9-dihydropurine-8-thione (PubChem CID 5355144) has the molecular formula C5H6N6S and a molecular weight of 182.21 g/mol. Its IUPAC name is 2,6-diamino-7,9-dihydropurine-8-thione.

Molecular Properties

Compound Name2,6-diamino-7,9-dihydropurine-8-thione
PubChem CID5355144
Molecular FormulaC5H6N6S
Molecular Weight182.21 g/mol
Exact Mass182.04
IUPAC Name2,6-diamino-7,9-dihydropurine-8-thione
SMILESNc1nc(N)c2[nH]c(=S)[nH]c2n1
InChIInChI=1S/C5H6N6S/c6-2-1-3(10-4(7)9-2)11-5(12)8-1/h(H6,6,7,8,9,10,11,12)
InChIKeyVKXYEVRDQVTHAB-UHFFFAOYSA-N
XLogP0.18
TPSA109.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.21
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-Amino-7,9-dihydro-8H-purine-8-thione
CID 5354970
6-Amino-8,9-dihydro-7H-purin-8-YL
CID 447200
2,6-Diamino-7,9-dihydro-8H-purin-8-one
CID 5355246
2-Methyl-mercaptoadenine
CID 56688051
6-Amino-8-oxy-2-chlorpurin
CID 84023010
6-Amino-8-mercaptopurinium chloride
CID 129660539
6-Amino-2-fluoro-7,9-dihydropurin-8-one
CID 146517040
8-Mercapto-9-propyladenine
CID 102232826
6-Amino-2-methylsulfanyl-7,9-dihydropurine-8-thione
CID 130009677
2-Amino-6-methyl-7,9-dihydropurine-8-thione
CID 22172504
6-amino-2-methyl-7H-purin-9-ide-8-thione;carbanide;yttrium
CID 57816816
6-amino-7H-purin-9-ide-8-thione;yttrium
CID 58893075

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-7,9-dihydropurine-8-thione?
The IUPAC name of 2,6-diamino-7,9-dihydropurine-8-thione (CID 5355144) is 2,6-diamino-7,9-dihydropurine-8-thione.
What is the SMILES notation for 2,6-diamino-7,9-dihydropurine-8-thione?
The canonical SMILES for 2,6-diamino-7,9-dihydropurine-8-thione is Nc1nc(N)c2[nH]c(=S)[nH]c2n1.
What is the InChIKey of 2,6-diamino-7,9-dihydropurine-8-thione?
The InChIKey is VKXYEVRDQVTHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N6S/c6-2-1-3(10-4(7)9-2)11-5(12)8-1/h(H6,6,7,8,9,10,11,12).
What are the key properties of 2,6-diamino-7,9-dihydropurine-8-thione?
2,6-diamino-7,9-dihydropurine-8-thione has a molecular weight of 182.21 g/mol, XLogP of 0.18, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-7,9-dihydropurine-8-thione is sourced from PubChem (CID 5355144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).