spiro[5H-purino[9,8-a]pyrazine-9,2'-cyclohexane]-1'-thione

C13H13N5S — CID 155630412

IUPACspiro[5H-purino[9,8-a]pyrazine-9,2'-cyclohexane]-1'-thione
SMILESS=C1CCCCC12C=NC=C1Nc3cncnc3N12
InChIInChI=1S/C13H13N5S/c19-10-3-1-2-4-13(10)7-14-6-11-17-9-5-15-8-16-12(9)18(11)13/h5-8,17H,1-4H2
InChIKeyRSIHATGBGWUTAE-UHFFFAOYSA-N
MW271.35 g/mol
LogP2.27
Rot. Bonds

About spiro[5H-purino[9,8-a]pyrazine-9,2'-cyclohexane]-1'-thione

spiro[5H-purino[9,8-a]pyrazine-9,2'-cyclohexane]-1'-thione (PubChem CID 155630412) has the molecular formula C13H13N5S and a molecular weight of 271.35 g/mol. Its IUPAC name is spiro[5H-purino[9,8-a]pyrazine-9,2'-cyclohexane]-1'-thione.

Molecular Properties

Compound Namespiro[5H-purino[9,8-a]pyrazine-9,2'-cyclohexane]-1'-thione
PubChem CID155630412
Molecular FormulaC13H13N5S
Molecular Weight271.35 g/mol
Exact Mass271.09
IUPAC Namespiro[5H-purino[9,8-a]pyrazine-9,2'-cyclohexane]-1'-thione
SMILESS=C1CCCCC12C=NC=C1Nc3cncnc3N12
InChIInChI=1S/C13H13N5S/c19-10-3-1-2-4-13(10)7-14-6-11-17-9-5-15-8-16-12(9)18(11)13/h5-8,17H,1-4H2
InChIKeyRSIHATGBGWUTAE-UHFFFAOYSA-N
XLogP2.27
TPSA53.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of spiro[5H-purino[9,8-a]pyrazine-9,2'-cyclohexane]-1'-thione?
The IUPAC name of spiro[5H-purino[9,8-a]pyrazine-9,2'-cyclohexane]-1'-thione (CID 155630412) is spiro[5H-purino[9,8-a]pyrazine-9,2'-cyclohexane]-1'-thione.
What is the SMILES notation for spiro[5H-purino[9,8-a]pyrazine-9,2'-cyclohexane]-1'-thione?
The canonical SMILES for spiro[5H-purino[9,8-a]pyrazine-9,2'-cyclohexane]-1'-thione is S=C1CCCCC12C=NC=C1Nc3cncnc3N12.
What is the InChIKey of spiro[5H-purino[9,8-a]pyrazine-9,2'-cyclohexane]-1'-thione?
The InChIKey is RSIHATGBGWUTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5S/c19-10-3-1-2-4-13(10)7-14-6-11-17-9-5-15-8-16-12(9)18(11)13/h5-8,17H,1-4H2.
What are the key properties of spiro[5H-purino[9,8-a]pyrazine-9,2'-cyclohexane]-1'-thione?
spiro[5H-purino[9,8-a]pyrazine-9,2'-cyclohexane]-1'-thione has a molecular weight of 271.35 g/mol, XLogP of 2.27, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[5H-purino[9,8-a]pyrazine-9,2'-cyclohexane]-1'-thione is sourced from PubChem (CID 155630412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).