4-oxo-1H-pyridine-2-carbothioamide

C6H6N2OS — CID 62926463

IUPAC4-oxo-1H-pyridine-2-carbothioamide
SMILESNC(=S)c1cc(=O)cc[nH]1
InChIInChI=1S/C6H6N2OS/c7-6(10)5-3-4(9)1-2-8-5/h1-3H,(H2,7,10)(H,8,9)
InChIKeyZNMHHGMRMPZMBZ-UHFFFAOYSA-N
MW154.19 g/mol
LogP0.01
Rot. Bonds1

About 4-oxo-1H-pyridine-2-carbothioamide

4-oxo-1H-pyridine-2-carbothioamide (PubChem CID 62926463) has the molecular formula C6H6N2OS and a molecular weight of 154.19 g/mol. Its IUPAC name is 4-oxo-1H-pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-oxo-1H-pyridine-2-carbothioamide
PubChem CID62926463
Molecular FormulaC6H6N2OS
Molecular Weight154.19 g/mol
Exact Mass154.02
IUPAC Name4-oxo-1H-pyridine-2-carbothioamide
SMILESNC(=S)c1cc(=O)cc[nH]1
InChIInChI=1S/C6H6N2OS/c7-6(10)5-3-4(9)1-2-8-5/h1-3H,(H2,7,10)(H,8,9)
InChIKeyZNMHHGMRMPZMBZ-UHFFFAOYSA-N
XLogP0.01
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.19
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-oxo-1H-pyridine-2-carbothioamide 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 4-oxo-1H-pyridine-2-carbothioamide?
The IUPAC name of 4-oxo-1H-pyridine-2-carbothioamide (CID 62926463) is 4-oxo-1H-pyridine-2-carbothioamide.
What is the SMILES notation for 4-oxo-1H-pyridine-2-carbothioamide?
The canonical SMILES for 4-oxo-1H-pyridine-2-carbothioamide is NC(=S)c1cc(=O)cc[nH]1.
What is the InChIKey of 4-oxo-1H-pyridine-2-carbothioamide?
The InChIKey is ZNMHHGMRMPZMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2OS/c7-6(10)5-3-4(9)1-2-8-5/h1-3H,(H2,7,10)(H,8,9).
What are the key properties of 4-oxo-1H-pyridine-2-carbothioamide?
4-oxo-1H-pyridine-2-carbothioamide has a molecular weight of 154.19 g/mol, XLogP of 0.01, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-1H-pyridine-2-carbothioamide is sourced from PubChem (CID 62926463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).