9-(furan-2-ylmethyl)-3H-purine-6-thione

C10H8N4OS — CID 3246290

IUPAC9-(furan-2-ylmethyl)-3H-purine-6-thione
SMILESS=c1nc[nH]c2c1ncn2Cc1ccco1
InChIInChI=1S/C10H8N4OS/c16-10-8-9(11-5-12-10)14(6-13-8)4-7-2-1-3-15-7/h1-3,5-6H,4H2,(H,11,12,16)
InChIKeyXPKNCYCTWFVAJB-UHFFFAOYSA-N
MW232.27 g/mol
LogP2.13
Rot. Bonds2

About 9-(furan-2-ylmethyl)-3H-purine-6-thione

9-(furan-2-ylmethyl)-3H-purine-6-thione (PubChem CID 3246290) has the molecular formula C10H8N4OS and a molecular weight of 232.27 g/mol. Its IUPAC name is 9-(furan-2-ylmethyl)-3H-purine-6-thione.

Molecular Properties

Compound Name9-(furan-2-ylmethyl)-3H-purine-6-thione
PubChem CID3246290
Molecular FormulaC10H8N4OS
Molecular Weight232.27 g/mol
Exact Mass232.04
IUPAC Name9-(furan-2-ylmethyl)-3H-purine-6-thione
SMILESS=c1nc[nH]c2c1ncn2Cc1ccco1
InChIInChI=1S/C10H8N4OS/c16-10-8-9(11-5-12-10)14(6-13-8)4-7-2-1-3-15-7/h1-3,5-6H,4H2,(H,11,12,16)
InChIKeyXPKNCYCTWFVAJB-UHFFFAOYSA-N
XLogP2.13
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.27
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 9-(furan-2-ylmethyl)-3H-purine-6-thione?
The IUPAC name of 9-(furan-2-ylmethyl)-3H-purine-6-thione (CID 3246290) is 9-(furan-2-ylmethyl)-3H-purine-6-thione.
What is the SMILES notation for 9-(furan-2-ylmethyl)-3H-purine-6-thione?
The canonical SMILES for 9-(furan-2-ylmethyl)-3H-purine-6-thione is S=c1nc[nH]c2c1ncn2Cc1ccco1.
What is the InChIKey of 9-(furan-2-ylmethyl)-3H-purine-6-thione?
The InChIKey is XPKNCYCTWFVAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4OS/c16-10-8-9(11-5-12-10)14(6-13-8)4-7-2-1-3-15-7/h1-3,5-6H,4H2,(H,11,12,16).
What are the key properties of 9-(furan-2-ylmethyl)-3H-purine-6-thione?
9-(furan-2-ylmethyl)-3H-purine-6-thione has a molecular weight of 232.27 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(furan-2-ylmethyl)-3H-purine-6-thione is sourced from PubChem (CID 3246290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).