2-amino-8-(1,3-thiazol-4-yl)-3,7-dihydropurine-6-thione

C8H6N6S2 — CID 3007768

IUPAC2-amino-8-(1,3-thiazol-4-yl)-3,7-dihydropurine-6-thione
SMILESNc1nc(=S)c2[nH]c(-c3cscn3)nc2[nH]1
InChIInChI=1S/C8H6N6S2/c9-8-13-6-4(7(15)14-8)11-5(12-6)3-1-16-2-10-3/h1-2H,(H4,9,11,12,13,14,15)
InChIKeyXIXVLCJFSIBRMX-UHFFFAOYSA-N
MW250.31 g/mol
LogP1.72
Rot. Bonds1

About 2-amino-8-(1,3-thiazol-4-yl)-3,7-dihydropurine-6-thione

2-amino-8-(1,3-thiazol-4-yl)-3,7-dihydropurine-6-thione (PubChem CID 3007768) has the molecular formula C8H6N6S2 and a molecular weight of 250.31 g/mol. Its IUPAC name is 2-amino-8-(1,3-thiazol-4-yl)-3,7-dihydropurine-6-thione.

Molecular Properties

Compound Name2-amino-8-(1,3-thiazol-4-yl)-3,7-dihydropurine-6-thione
PubChem CID3007768
Molecular FormulaC8H6N6S2
Molecular Weight250.31 g/mol
Exact Mass250.01
IUPAC Name2-amino-8-(1,3-thiazol-4-yl)-3,7-dihydropurine-6-thione
SMILESNc1nc(=S)c2[nH]c(-c3cscn3)nc2[nH]1
InChIInChI=1S/C8H6N6S2/c9-8-13-6-4(7(15)14-8)11-5(12-6)3-1-16-2-10-3/h1-2H,(H4,9,11,12,13,14,15)
InChIKeyXIXVLCJFSIBRMX-UHFFFAOYSA-N
XLogP1.72
TPSA96.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-amino-8-(1,3-thiazol-4-yl)-3,7-dihydropurine-6-thione?
The IUPAC name of 2-amino-8-(1,3-thiazol-4-yl)-3,7-dihydropurine-6-thione (CID 3007768) is 2-amino-8-(1,3-thiazol-4-yl)-3,7-dihydropurine-6-thione.
What is the SMILES notation for 2-amino-8-(1,3-thiazol-4-yl)-3,7-dihydropurine-6-thione?
The canonical SMILES for 2-amino-8-(1,3-thiazol-4-yl)-3,7-dihydropurine-6-thione is Nc1nc(=S)c2[nH]c(-c3cscn3)nc2[nH]1.
What is the InChIKey of 2-amino-8-(1,3-thiazol-4-yl)-3,7-dihydropurine-6-thione?
The InChIKey is XIXVLCJFSIBRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N6S2/c9-8-13-6-4(7(15)14-8)11-5(12-6)3-1-16-2-10-3/h1-2H,(H4,9,11,12,13,14,15).
What are the key properties of 2-amino-8-(1,3-thiazol-4-yl)-3,7-dihydropurine-6-thione?
2-amino-8-(1,3-thiazol-4-yl)-3,7-dihydropurine-6-thione has a molecular weight of 250.31 g/mol, XLogP of 1.72, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-(1,3-thiazol-4-yl)-3,7-dihydropurine-6-thione is sourced from PubChem (CID 3007768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).