potassium 5-oxo-7,8-dihydro-6H-quinazoline-2-thiolate

C8H7KN2OS — CID 126809413

IUPACpotassium 5-oxo-7,8-dihydro-6H-quinazoline-2-thiolate
SMILESO=C1CCCc2nc([S-])ncc21.[K+]
InChIInChI=1S/C8H8N2OS.K/c11-7-3-1-2-6-5(7)4-9-8(12)10-6;/h4H,1-3H2,(H,9,10,12);/q;+1/p-1
InChIKeyVYHZKQQJWMQUNM-UHFFFAOYSA-M
MW218.32 g/mol
LogP-2.09
Rot. Bonds

About potassium 5-oxo-7,8-dihydro-6H-quinazoline-2-thiolate

potassium 5-oxo-7,8-dihydro-6H-quinazoline-2-thiolate (PubChem CID 126809413) has the molecular formula C8H7KN2OS and a molecular weight of 218.32 g/mol. Its IUPAC name is potassium 5-oxo-7,8-dihydro-6H-quinazoline-2-thiolate.

Molecular Properties

Compound Namepotassium 5-oxo-7,8-dihydro-6H-quinazoline-2-thiolate
PubChem CID126809413
Molecular FormulaC8H7KN2OS
Molecular Weight218.32 g/mol
Exact Mass217.99
IUPAC Namepotassium 5-oxo-7,8-dihydro-6H-quinazoline-2-thiolate
SMILESO=C1CCCc2nc([S-])ncc21.[K+]
InChIInChI=1S/C8H8N2OS.K/c11-7-3-1-2-6-5(7)4-9-8(12)10-6;/h4H,1-3H2,(H,9,10,12);/q;+1/p-1
InChIKeyVYHZKQQJWMQUNM-UHFFFAOYSA-M
XLogP-2.09
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 5-2.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium 5-oxo-7,8-dihydro-6H-quinazoline-2-thiolate?
The IUPAC name of potassium 5-oxo-7,8-dihydro-6H-quinazoline-2-thiolate (CID 126809413) is potassium 5-oxo-7,8-dihydro-6H-quinazoline-2-thiolate.
What is the SMILES notation for potassium 5-oxo-7,8-dihydro-6H-quinazoline-2-thiolate?
The canonical SMILES for potassium 5-oxo-7,8-dihydro-6H-quinazoline-2-thiolate is O=C1CCCc2nc([S-])ncc21.[K+].
What is the InChIKey of potassium 5-oxo-7,8-dihydro-6H-quinazoline-2-thiolate?
The InChIKey is VYHZKQQJWMQUNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8N2OS.K/c11-7-3-1-2-6-5(7)4-9-8(12)10-6;/h4H,1-3H2,(H,9,10,12);/q;+1/p-1.
What are the key properties of potassium 5-oxo-7,8-dihydro-6H-quinazoline-2-thiolate?
potassium 5-oxo-7,8-dihydro-6H-quinazoline-2-thiolate has a molecular weight of 218.32 g/mol, XLogP of -2.09, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 5-oxo-7,8-dihydro-6H-quinazoline-2-thiolate is sourced from PubChem (CID 126809413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).