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

C5H5N5S — CID 156593677

IUPAC2-amino-3,7-dihydropurine-6-thione
SMILESNc1nc(=S)c2[15nH][13cH][15n][13c]2[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)/i1+1,3+1,7+1,8+1
InChIKeyWYWHKKSPHMUBEB-LRHOFRIRSA-N
MW171.17 g/mol
LogP0.60
Rot. Bonds

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

2-amino-3,7-dihydropurine-6-thione (PubChem CID 156593677) has the molecular formula C5H5N5S and a molecular weight of 171.17 g/mol. Its IUPAC name is 2-amino-3,7-dihydropurine-6-thione.

Molecular Properties

Compound Name2-amino-3,7-dihydropurine-6-thione
PubChem CID156593677
Molecular FormulaC5H5N5S
Molecular Weight171.17 g/mol
Exact Mass171.03
IUPAC Name2-amino-3,7-dihydropurine-6-thione
SMILESNc1nc(=S)c2[15nH][13cH][15n][13c]2[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)/i1+1,3+1,7+1,8+1
InChIKeyWYWHKKSPHMUBEB-LRHOFRIRSA-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 ≤ 500171.17
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

2-amino-3,7-dihydropurine-6-thione;aminophosphonic acid;sulfane
CID 175097785
2-amino-3,7-dihydropurine-6-thione;3,7-dihydropurine-2-thione
CID 87073730
2-amino-3,7-dihydropurine-6-thione;methanol;oxolane-3,4-diol
CID 156733964
bis(2-amino-3,7-dihydropurine-6-thione);3,7-dihydropurine-2-thione;3,7-dihydropurine-6-thione
CID 162128604
2-amino-3,7-dihydropurine-6-thione;1-fluoropyrimidine-2,4-dione
CID 18767596
2-amino-3,7-dihydropurine-6-(35S)thione
CID 76964418
2-amino-3,7-dihydropurine-6-thione;pyridine-3-carboxamide
CID 87370042
2-(hydroxyamino)-3,7-dihydropurine-6-thione
CID 3036492
2-(ethylamino)-3,7-dihydropurine-6-thione
CID 4995062
2-(propan-2-ylamino)-3,7-dihydropurine-6-thione
CID 134817853
3,7-dihydropurine-6-thione;platinum
CID 71358741
methyl 2-(6-sulfanylidene-3,7-dihydropurin-2-yl)acetate
CID 67767927

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 156593677) 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[15nH][13cH][15n][13c]2[nH]1.
What is the InChIKey of 2-amino-3,7-dihydropurine-6-thione?
The InChIKey is WYWHKKSPHMUBEB-LRHOFRIRSA-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)/i1+1,3+1,7+1,8+1.
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 171.17 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 156593677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).