2-amino-3,7-dihydropurine-6-thione

C5H5N5S — CID 2723601

IUPAC2-amino-3,7-dihydropurine-6-thione
SMILESNc1nc(=S)c2[nH]cnc2[nH]1
InChIInChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
InChIKeyWYWHKKSPHMUBEB-UHFFFAOYSA-N
MW167.20 g/mol
LogP0.60
Rot. Bonds

About 2-amino-3,7-dihydropurine-6-thione

2-amino-3,7-dihydropurine-6-thione (PubChem CID 2723601) has the molecular formula C5H5N5S and a molecular weight of 167.20 g/mol. Its IUPAC name is 2-amino-3,7-dihydropurine-6-thione.

Molecular Properties

Compound Name2-amino-3,7-dihydropurine-6-thione
PubChem CID2723601
Molecular FormulaC5H5N5S
Molecular Weight167.20 g/mol
Exact Mass167.03
IUPAC Name2-amino-3,7-dihydropurine-6-thione
SMILESNc1nc(=S)c2[nH]cnc2[nH]1
InChIInChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
InChIKeyWYWHKKSPHMUBEB-UHFFFAOYSA-N
XLogP0.60
TPSA83.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.20
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-Mercaptopurine
CID 667490
3-Methyladenine
CID 135398661
6-Mercaptopurine Monohydrate
CID 2724350
6-Thioxanthine
CID 1268107
3,9-Dihydro-1H-purine-2,6-dithione
CID 1268252
9-Ethyl-6-mercaptopurine
CID 3032484
1-Methylthioguanine
CID 3032391
9-(n-Butyl)-6-thioguanine
CID 3034500
1,9-Dihydro-9-(1-methylethyl)-6H-purine-6-thione
CID 3034512
9-(n-Butyl)-6-mercaptopurine
CID 3034171
2-Thiopurine
CID 3015569
6-Mercapto-9-methylpurine
CID 3034000

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,7-dihydropurine-6-thione?
The IUPAC name of 2-amino-3,7-dihydropurine-6-thione (CID 2723601) is 2-amino-3,7-dihydropurine-6-thione.
What is the SMILES notation for 2-amino-3,7-dihydropurine-6-thione?
The canonical SMILES for 2-amino-3,7-dihydropurine-6-thione is Nc1nc(=S)c2[nH]cnc2[nH]1.
What is the InChIKey of 2-amino-3,7-dihydropurine-6-thione?
The InChIKey is WYWHKKSPHMUBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11).
What are the key properties of 2-amino-3,7-dihydropurine-6-thione?
2-amino-3,7-dihydropurine-6-thione has a molecular weight of 167.20 g/mol, XLogP of 0.60, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,7-dihydropurine-6-thione is sourced from PubChem (CID 2723601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).