ethane;4,5,6,7-tetrahydro-1H-purine-6-thiol

C7H14N4S — CID 144618570

IUPACethane;4,5,6,7-tetrahydro-1H-purine-6-thiol
SMILESCC.SC1NC=NC2N=CNC21
InChIInChI=1S/C5H8N4S.C2H6/c10-5-3-4(7-1-6-3)8-2-9-5;1-2/h1-5,10H,(H,6,7)(H,8,9);1-2H3
InChIKeyWBRXVIBGYJKKIW-UHFFFAOYSA-N
MW186.28 g/mol
LogP0.23
Rot. Bonds

About ethane;4,5,6,7-tetrahydro-1H-purine-6-thiol

ethane;4,5,6,7-tetrahydro-1H-purine-6-thiol (PubChem CID 144618570) has the molecular formula C7H14N4S and a molecular weight of 186.28 g/mol. Its IUPAC name is ethane;4,5,6,7-tetrahydro-1H-purine-6-thiol.

Molecular Properties

Compound Nameethane;4,5,6,7-tetrahydro-1H-purine-6-thiol
PubChem CID144618570
Molecular FormulaC7H14N4S
Molecular Weight186.28 g/mol
Exact Mass186.09
IUPAC Nameethane;4,5,6,7-tetrahydro-1H-purine-6-thiol
SMILESCC.SC1NC=NC2N=CNC21
InChIInChI=1S/C5H8N4S.C2H6/c10-5-3-4(7-1-6-3)8-2-9-5;1-2/h1-5,10H,(H,6,7)(H,8,9);1-2H3
InChIKeyWBRXVIBGYJKKIW-UHFFFAOYSA-N
XLogP0.23
TPSA48.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 50.23
H-Bond Donors ≤ 53
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 ethane;4,5,6,7-tetrahydro-1H-purine-6-thiol?
The IUPAC name of ethane;4,5,6,7-tetrahydro-1H-purine-6-thiol (CID 144618570) is ethane;4,5,6,7-tetrahydro-1H-purine-6-thiol.
What is the SMILES notation for ethane;4,5,6,7-tetrahydro-1H-purine-6-thiol?
The canonical SMILES for ethane;4,5,6,7-tetrahydro-1H-purine-6-thiol is CC.SC1NC=NC2N=CNC21.
What is the InChIKey of ethane;4,5,6,7-tetrahydro-1H-purine-6-thiol?
The InChIKey is WBRXVIBGYJKKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4S.C2H6/c10-5-3-4(7-1-6-3)8-2-9-5;1-2/h1-5,10H,(H,6,7)(H,8,9);1-2H3.
What are the key properties of ethane;4,5,6,7-tetrahydro-1H-purine-6-thiol?
ethane;4,5,6,7-tetrahydro-1H-purine-6-thiol has a molecular weight of 186.28 g/mol, XLogP of 0.23, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4,5,6,7-tetrahydro-1H-purine-6-thiol is sourced from PubChem (CID 144618570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).