9-propan-2-yl-3H-purine-6-thione

C8H10N4S — CID 3034512

IUPAC9-propan-2-yl-3H-purine-6-thione
SMILESCC(C)n1cnc2c(=S)nc[nH]c21
InChIInChI=1S/C8H10N4S/c1-5(2)12-4-11-6-7(12)9-3-10-8(6)13/h3-5H,1-2H3,(H,9,10,13)
InChIKeyWTCXEFRFVUGSIS-UHFFFAOYSA-N
MW194.26 g/mol
LogP2.07
Rot. Bonds1

About 9-propan-2-yl-3H-purine-6-thione

9-propan-2-yl-3H-purine-6-thione (PubChem CID 3034512) has the molecular formula C8H10N4S and a molecular weight of 194.26 g/mol. Its IUPAC name is 9-propan-2-yl-3H-purine-6-thione.

Molecular Properties

Compound Name9-propan-2-yl-3H-purine-6-thione
PubChem CID3034512
Molecular FormulaC8H10N4S
Molecular Weight194.26 g/mol
Exact Mass194.06
IUPAC Name9-propan-2-yl-3H-purine-6-thione
SMILESCC(C)n1cnc2c(=S)nc[nH]c21
InChIInChI=1S/C8H10N4S/c1-5(2)12-4-11-6-7(12)9-3-10-8(6)13/h3-5H,1-2H3,(H,9,10,13)
InChIKeyWTCXEFRFVUGSIS-UHFFFAOYSA-N
XLogP2.07
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-propan-2-yl-3H-purine-6-thione?
The IUPAC name of 9-propan-2-yl-3H-purine-6-thione (CID 3034512) is 9-propan-2-yl-3H-purine-6-thione.
What is the SMILES notation for 9-propan-2-yl-3H-purine-6-thione?
The canonical SMILES for 9-propan-2-yl-3H-purine-6-thione is CC(C)n1cnc2c(=S)nc[nH]c21.
What is the InChIKey of 9-propan-2-yl-3H-purine-6-thione?
The InChIKey is WTCXEFRFVUGSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4S/c1-5(2)12-4-11-6-7(12)9-3-10-8(6)13/h3-5H,1-2H3,(H,9,10,13).
What are the key properties of 9-propan-2-yl-3H-purine-6-thione?
9-propan-2-yl-3H-purine-6-thione has a molecular weight of 194.26 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-propan-2-yl-3H-purine-6-thione is sourced from PubChem (CID 3034512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).