2,3,4,7-tetrahydro-1H-purine-6-thiol

C5H8N4S — CID 90120156

IUPAC2,3,4,7-tetrahydro-1H-purine-6-thiol
SMILESSC1=C2NC=NC2NCN1
InChIInChI=1S/C5H8N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1,4,8-10H,2H2,(H,6,7)
InChIKeyKIBSFOCEDBGVNT-UHFFFAOYSA-N
MW156.21 g/mol
LogP-0.81
Rot. Bonds

About 2,3,4,7-tetrahydro-1H-purine-6-thiol

2,3,4,7-tetrahydro-1H-purine-6-thiol (PubChem CID 90120156) has the molecular formula C5H8N4S and a molecular weight of 156.21 g/mol. Its IUPAC name is 2,3,4,7-tetrahydro-1H-purine-6-thiol.

Molecular Properties

Compound Name2,3,4,7-tetrahydro-1H-purine-6-thiol
PubChem CID90120156
Molecular FormulaC5H8N4S
Molecular Weight156.21 g/mol
Exact Mass156.05
IUPAC Name2,3,4,7-tetrahydro-1H-purine-6-thiol
SMILESSC1=C2NC=NC2NCN1
InChIInChI=1S/C5H8N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1,4,8-10H,2H2,(H,6,7)
InChIKeyKIBSFOCEDBGVNT-UHFFFAOYSA-N
XLogP-0.81
TPSA48.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.21
LogP ≤ 5-0.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,7-tetrahydro-1H-purine-6-thiol?
The IUPAC name of 2,3,4,7-tetrahydro-1H-purine-6-thiol (CID 90120156) is 2,3,4,7-tetrahydro-1H-purine-6-thiol.
What is the SMILES notation for 2,3,4,7-tetrahydro-1H-purine-6-thiol?
The canonical SMILES for 2,3,4,7-tetrahydro-1H-purine-6-thiol is SC1=C2NC=NC2NCN1.
What is the InChIKey of 2,3,4,7-tetrahydro-1H-purine-6-thiol?
The InChIKey is KIBSFOCEDBGVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1,4,8-10H,2H2,(H,6,7).
What are the key properties of 2,3,4,7-tetrahydro-1H-purine-6-thiol?
2,3,4,7-tetrahydro-1H-purine-6-thiol has a molecular weight of 156.21 g/mol, XLogP of -0.81, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,7-tetrahydro-1H-purine-6-thiol is sourced from PubChem (CID 90120156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).