1-ethyl-5-[(1-oxothian-4-yl)amino]pyridin-2-one

C12H18N2O2S — CID 54981918

IUPAC1-ethyl-5-[(1-oxothian-4-yl)amino]pyridin-2-one
SMILESCCn1cc(NC2CCS(=O)CC2)ccc1=O
InChIInChI=1S/C12H18N2O2S/c1-2-14-9-11(3-4-12(14)15)13-10-5-7-17(16)8-6-10/h3-4,9-10,13H,2,5-8H2,1H3
InChIKeyKXUOOFAFWLKXSJ-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.19
Rot. Bonds3

About 1-ethyl-5-[(1-oxothian-4-yl)amino]pyridin-2-one

1-ethyl-5-[(1-oxothian-4-yl)amino]pyridin-2-one (PubChem CID 54981918) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 1-ethyl-5-[(1-oxothian-4-yl)amino]pyridin-2-one.

Molecular Properties

Compound Name1-ethyl-5-[(1-oxothian-4-yl)amino]pyridin-2-one
PubChem CID54981918
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name1-ethyl-5-[(1-oxothian-4-yl)amino]pyridin-2-one
SMILESCCn1cc(NC2CCS(=O)CC2)ccc1=O
InChIInChI=1S/C12H18N2O2S/c1-2-14-9-11(3-4-12(14)15)13-10-5-7-17(16)8-6-10/h3-4,9-10,13H,2,5-8H2,1H3
InChIKeyKXUOOFAFWLKXSJ-UHFFFAOYSA-N
XLogP1.19
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-[(1-oxothian-4-yl)amino]pyridin-2-one?
The IUPAC name of 1-ethyl-5-[(1-oxothian-4-yl)amino]pyridin-2-one (CID 54981918) is 1-ethyl-5-[(1-oxothian-4-yl)amino]pyridin-2-one.
What is the SMILES notation for 1-ethyl-5-[(1-oxothian-4-yl)amino]pyridin-2-one?
The canonical SMILES for 1-ethyl-5-[(1-oxothian-4-yl)amino]pyridin-2-one is CCn1cc(NC2CCS(=O)CC2)ccc1=O.
What is the InChIKey of 1-ethyl-5-[(1-oxothian-4-yl)amino]pyridin-2-one?
The InChIKey is KXUOOFAFWLKXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-2-14-9-11(3-4-12(14)15)13-10-5-7-17(16)8-6-10/h3-4,9-10,13H,2,5-8H2,1H3.
What are the key properties of 1-ethyl-5-[(1-oxothian-4-yl)amino]pyridin-2-one?
1-ethyl-5-[(1-oxothian-4-yl)amino]pyridin-2-one has a molecular weight of 254.35 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-[(1-oxothian-4-yl)amino]pyridin-2-one is sourced from PubChem (CID 54981918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).