N-[2-oxo-2-(pyridin-2-ylamino)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide

C13H12N4O2S — CID 99705726

IUPACN-[2-oxo-2-(pyridin-2-ylamino)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESO=C(CNC(=O)c1ccc[nH]c1=S)Nc1ccccn1
InChIInChI=1S/C13H12N4O2S/c18-11(17-10-5-1-2-6-14-10)8-16-12(19)9-4-3-7-15-13(9)20/h1-7H,8H2,(H,15,20)(H,16,19)(H,14,17,18)
InChIKeyQLCBDENPOQPTBR-UHFFFAOYSA-N
MW288.33 g/mol
LogP1.51
Rot. Bonds4

About N-[2-oxo-2-(pyridin-2-ylamino)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide

N-[2-oxo-2-(pyridin-2-ylamino)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 99705726) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is N-[2-oxo-2-(pyridin-2-ylamino)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-oxo-2-(pyridin-2-ylamino)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID99705726
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC NameN-[2-oxo-2-(pyridin-2-ylamino)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESO=C(CNC(=O)c1ccc[nH]c1=S)Nc1ccccn1
InChIInChI=1S/C13H12N4O2S/c18-11(17-10-5-1-2-6-14-10)8-16-12(19)9-4-3-7-15-13(9)20/h1-7H,8H2,(H,15,20)(H,16,19)(H,14,17,18)
InChIKeyQLCBDENPOQPTBR-UHFFFAOYSA-N
XLogP1.51
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 N-[2-oxo-2-(pyridin-2-ylamino)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-[2-oxo-2-(pyridin-2-ylamino)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 99705726) is N-[2-oxo-2-(pyridin-2-ylamino)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[2-oxo-2-(pyridin-2-ylamino)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[2-oxo-2-(pyridin-2-ylamino)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide is O=C(CNC(=O)c1ccc[nH]c1=S)Nc1ccccn1.
What is the InChIKey of N-[2-oxo-2-(pyridin-2-ylamino)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is QLCBDENPOQPTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c18-11(17-10-5-1-2-6-14-10)8-16-12(19)9-4-3-7-15-13(9)20/h1-7H,8H2,(H,15,20)(H,16,19)(H,14,17,18).
What are the key properties of N-[2-oxo-2-(pyridin-2-ylamino)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-[2-oxo-2-(pyridin-2-ylamino)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 288.33 g/mol, XLogP of 1.51, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-(pyridin-2-ylamino)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 99705726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).