3,6,8-trimethyl-7H-purine-2-thione

C8H10N4S — CID 135852939

IUPAC3,6,8-trimethyl-7H-purine-2-thione
SMILESCc1nc2c([nH]1)c(C)nc(=S)n2C
InChIInChI=1S/C8H10N4S/c1-4-6-7(11-5(2)10-6)12(3)8(13)9-4/h1-3H3,(H,10,11)
InChIKeyKSGNNSJARXIHJU-UHFFFAOYSA-N
MW194.26 g/mol
LogP1.64
Rot. Bonds

About 3,6,8-trimethyl-7H-purine-2-thione

3,6,8-trimethyl-7H-purine-2-thione (PubChem CID 135852939) has the molecular formula C8H10N4S and a molecular weight of 194.26 g/mol. Its IUPAC name is 3,6,8-trimethyl-7H-purine-2-thione.

Molecular Properties

Compound Name3,6,8-trimethyl-7H-purine-2-thione
PubChem CID135852939
Molecular FormulaC8H10N4S
Molecular Weight194.26 g/mol
Exact Mass194.06
IUPAC Name3,6,8-trimethyl-7H-purine-2-thione
SMILESCc1nc2c([nH]1)c(C)nc(=S)n2C
InChIInChI=1S/C8H10N4S/c1-4-6-7(11-5(2)10-6)12(3)8(13)9-4/h1-3H3,(H,10,11)
InChIKeyKSGNNSJARXIHJU-UHFFFAOYSA-N
XLogP1.64
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 51.64
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 3,6,8-trimethyl-7H-purine-2-thione?
The IUPAC name of 3,6,8-trimethyl-7H-purine-2-thione (CID 135852939) is 3,6,8-trimethyl-7H-purine-2-thione.
What is the SMILES notation for 3,6,8-trimethyl-7H-purine-2-thione?
The canonical SMILES for 3,6,8-trimethyl-7H-purine-2-thione is Cc1nc2c([nH]1)c(C)nc(=S)n2C.
What is the InChIKey of 3,6,8-trimethyl-7H-purine-2-thione?
The InChIKey is KSGNNSJARXIHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4S/c1-4-6-7(11-5(2)10-6)12(3)8(13)9-4/h1-3H3,(H,10,11).
What are the key properties of 3,6,8-trimethyl-7H-purine-2-thione?
3,6,8-trimethyl-7H-purine-2-thione has a molecular weight of 194.26 g/mol, XLogP of 1.64, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,8-trimethyl-7H-purine-2-thione is sourced from PubChem (CID 135852939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).