2-oxo-1-(1,3-thiazol-2-ylmethyl)pyridine-3-carbothioamide

C10H9N3OS2 — CID 107017936

IUPAC2-oxo-1-(1,3-thiazol-2-ylmethyl)pyridine-3-carbothioamide
SMILESNC(=S)c1cccn(Cc2nccs2)c1=O
InChIInChI=1S/C10H9N3OS2/c11-9(15)7-2-1-4-13(10(7)14)6-8-12-3-5-16-8/h1-5H,6H2,(H2,11,15)
InChIKeyBBAOUZRLTIWNBN-UHFFFAOYSA-N
MW251.34 g/mol
LogP0.99
Rot. Bonds3

About 2-oxo-1-(1,3-thiazol-2-ylmethyl)pyridine-3-carbothioamide

2-oxo-1-(1,3-thiazol-2-ylmethyl)pyridine-3-carbothioamide (PubChem CID 107017936) has the molecular formula C10H9N3OS2 and a molecular weight of 251.34 g/mol. Its IUPAC name is 2-oxo-1-(1,3-thiazol-2-ylmethyl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-oxo-1-(1,3-thiazol-2-ylmethyl)pyridine-3-carbothioamide
PubChem CID107017936
Molecular FormulaC10H9N3OS2
Molecular Weight251.34 g/mol
Exact Mass251.02
IUPAC Name2-oxo-1-(1,3-thiazol-2-ylmethyl)pyridine-3-carbothioamide
SMILESNC(=S)c1cccn(Cc2nccs2)c1=O
InChIInChI=1S/C10H9N3OS2/c11-9(15)7-2-1-4-13(10(7)14)6-8-12-3-5-16-8/h1-5H,6H2,(H2,11,15)
InChIKeyBBAOUZRLTIWNBN-UHFFFAOYSA-N
XLogP0.99
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.34
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-1-(1,3-thiazol-2-ylmethyl)pyridine-3-carbothioamide?
The IUPAC name of 2-oxo-1-(1,3-thiazol-2-ylmethyl)pyridine-3-carbothioamide (CID 107017936) is 2-oxo-1-(1,3-thiazol-2-ylmethyl)pyridine-3-carbothioamide.
What is the SMILES notation for 2-oxo-1-(1,3-thiazol-2-ylmethyl)pyridine-3-carbothioamide?
The canonical SMILES for 2-oxo-1-(1,3-thiazol-2-ylmethyl)pyridine-3-carbothioamide is NC(=S)c1cccn(Cc2nccs2)c1=O.
What is the InChIKey of 2-oxo-1-(1,3-thiazol-2-ylmethyl)pyridine-3-carbothioamide?
The InChIKey is BBAOUZRLTIWNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3OS2/c11-9(15)7-2-1-4-13(10(7)14)6-8-12-3-5-16-8/h1-5H,6H2,(H2,11,15).
What are the key properties of 2-oxo-1-(1,3-thiazol-2-ylmethyl)pyridine-3-carbothioamide?
2-oxo-1-(1,3-thiazol-2-ylmethyl)pyridine-3-carbothioamide has a molecular weight of 251.34 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-(1,3-thiazol-2-ylmethyl)pyridine-3-carbothioamide is sourced from PubChem (CID 107017936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).