potassium 3-methyl-4-oxo-5,6,7,8-tetrahydroquinazoline-2-thiolate

C9H11KN2OS — CID 23701452

IUPACpotassium 3-methyl-4-oxo-5,6,7,8-tetrahydroquinazoline-2-thiolate
SMILESCn1c([S-])nc2c(c1=O)CCCC2.[K+]
InChIInChI=1S/C9H12N2OS.K/c1-11-8(12)6-4-2-3-5-7(6)10-9(11)13;/h2-5H2,1H3,(H,10,13);/q;+1/p-1
InChIKeyWWJWGOUZFAWGAK-UHFFFAOYSA-M
MW234.36 g/mol
LogP-2.43
Rot. Bonds

About potassium 3-methyl-4-oxo-5,6,7,8-tetrahydroquinazoline-2-thiolate

potassium 3-methyl-4-oxo-5,6,7,8-tetrahydroquinazoline-2-thiolate (PubChem CID 23701452) has the molecular formula C9H11KN2OS and a molecular weight of 234.36 g/mol. Its IUPAC name is potassium 3-methyl-4-oxo-5,6,7,8-tetrahydroquinazoline-2-thiolate.

Molecular Properties

Compound Namepotassium 3-methyl-4-oxo-5,6,7,8-tetrahydroquinazoline-2-thiolate
PubChem CID23701452
Molecular FormulaC9H11KN2OS
Molecular Weight234.36 g/mol
Exact Mass234.02
IUPAC Namepotassium 3-methyl-4-oxo-5,6,7,8-tetrahydroquinazoline-2-thiolate
SMILESCn1c([S-])nc2c(c1=O)CCCC2.[K+]
InChIInChI=1S/C9H12N2OS.K/c1-11-8(12)6-4-2-3-5-7(6)10-9(11)13;/h2-5H2,1H3,(H,10,13);/q;+1/p-1
InChIKeyWWJWGOUZFAWGAK-UHFFFAOYSA-M
XLogP-2.43
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 5-2.43
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 3-methyl-4-oxo-5,6,7,8-tetrahydroquinazoline-2-thiolate?
The IUPAC name of potassium 3-methyl-4-oxo-5,6,7,8-tetrahydroquinazoline-2-thiolate (CID 23701452) is potassium 3-methyl-4-oxo-5,6,7,8-tetrahydroquinazoline-2-thiolate.
What is the SMILES notation for potassium 3-methyl-4-oxo-5,6,7,8-tetrahydroquinazoline-2-thiolate?
The canonical SMILES for potassium 3-methyl-4-oxo-5,6,7,8-tetrahydroquinazoline-2-thiolate is Cn1c([S-])nc2c(c1=O)CCCC2.[K+].
What is the InChIKey of potassium 3-methyl-4-oxo-5,6,7,8-tetrahydroquinazoline-2-thiolate?
The InChIKey is WWJWGOUZFAWGAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12N2OS.K/c1-11-8(12)6-4-2-3-5-7(6)10-9(11)13;/h2-5H2,1H3,(H,10,13);/q;+1/p-1.
What are the key properties of potassium 3-methyl-4-oxo-5,6,7,8-tetrahydroquinazoline-2-thiolate?
potassium 3-methyl-4-oxo-5,6,7,8-tetrahydroquinazoline-2-thiolate has a molecular weight of 234.36 g/mol, XLogP of -2.43, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-methyl-4-oxo-5,6,7,8-tetrahydroquinazoline-2-thiolate is sourced from PubChem (CID 23701452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).