potassium 4-methyl-6-oxo-1H-pyrimidine-2-thiolate

C5H5KN2OS — CID 139229263

IUPACpotassium 4-methyl-6-oxo-1H-pyrimidine-2-thiolate
SMILESCc1cc(=O)[nH]c([S-])n1.[K+]
InChIInChI=1S/C5H6N2OS.K/c1-3-2-4(8)7-5(9)6-3;/h2H,1H3,(H2,6,7,8,9);/q;+1/p-1
InChIKeyXHWPAKGVTCVBIJ-UHFFFAOYSA-M
MW180.27 g/mol
LogP-3.01
Rot. Bonds

About potassium 4-methyl-6-oxo-1H-pyrimidine-2-thiolate

potassium 4-methyl-6-oxo-1H-pyrimidine-2-thiolate (PubChem CID 139229263) has the molecular formula C5H5KN2OS and a molecular weight of 180.27 g/mol. Its IUPAC name is potassium 4-methyl-6-oxo-1H-pyrimidine-2-thiolate.

Molecular Properties

Compound Namepotassium 4-methyl-6-oxo-1H-pyrimidine-2-thiolate
PubChem CID139229263
Molecular FormulaC5H5KN2OS
Molecular Weight180.27 g/mol
Exact Mass179.98
IUPAC Namepotassium 4-methyl-6-oxo-1H-pyrimidine-2-thiolate
SMILESCc1cc(=O)[nH]c([S-])n1.[K+]
InChIInChI=1S/C5H6N2OS.K/c1-3-2-4(8)7-5(9)6-3;/h2H,1H3,(H2,6,7,8,9);/q;+1/p-1
InChIKeyXHWPAKGVTCVBIJ-UHFFFAOYSA-M
XLogP-3.01
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 5-3.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze potassium 4-methyl-6-oxo-1H-pyrimidine-2-thiolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of potassium 4-methyl-6-oxo-1H-pyrimidine-2-thiolate?
The IUPAC name of potassium 4-methyl-6-oxo-1H-pyrimidine-2-thiolate (CID 139229263) is potassium 4-methyl-6-oxo-1H-pyrimidine-2-thiolate.
What is the SMILES notation for potassium 4-methyl-6-oxo-1H-pyrimidine-2-thiolate?
The canonical SMILES for potassium 4-methyl-6-oxo-1H-pyrimidine-2-thiolate is Cc1cc(=O)[nH]c([S-])n1.[K+].
What is the InChIKey of potassium 4-methyl-6-oxo-1H-pyrimidine-2-thiolate?
The InChIKey is XHWPAKGVTCVBIJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H6N2OS.K/c1-3-2-4(8)7-5(9)6-3;/h2H,1H3,(H2,6,7,8,9);/q;+1/p-1.
What are the key properties of potassium 4-methyl-6-oxo-1H-pyrimidine-2-thiolate?
potassium 4-methyl-6-oxo-1H-pyrimidine-2-thiolate has a molecular weight of 180.27 g/mol, XLogP of -3.01, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-methyl-6-oxo-1H-pyrimidine-2-thiolate is sourced from PubChem (CID 139229263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).