2-(azepan-1-ylimino)-5,5-diethyl-1,3-thiazolidin-4-one

C13H23N3OS — CID 136630696

IUPAC2-(azepan-1-ylimino)-5,5-diethyl-1,3-thiazolidin-4-one
SMILESCCC1(CC)SC(=NN2CCCCCC2)NC1=O
InChIInChI=1S/C13H23N3OS/c1-3-13(4-2)11(17)14-12(18-13)15-16-9-7-5-6-8-10-16/h3-10H2,1-2H3,(H,14,15,17)
InChIKeyHSKJYRWLPMTLSI-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.56
Rot. Bonds3

About 2-(azepan-1-ylimino)-5,5-diethyl-1,3-thiazolidin-4-one

2-(azepan-1-ylimino)-5,5-diethyl-1,3-thiazolidin-4-one (PubChem CID 136630696) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is 2-(azepan-1-ylimino)-5,5-diethyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(azepan-1-ylimino)-5,5-diethyl-1,3-thiazolidin-4-one
PubChem CID136630696
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC Name2-(azepan-1-ylimino)-5,5-diethyl-1,3-thiazolidin-4-one
SMILESCCC1(CC)SC(=NN2CCCCCC2)NC1=O
InChIInChI=1S/C13H23N3OS/c1-3-13(4-2)11(17)14-12(18-13)15-16-9-7-5-6-8-10-16/h3-10H2,1-2H3,(H,14,15,17)
InChIKeyHSKJYRWLPMTLSI-UHFFFAOYSA-N
XLogP2.56
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-piperidin-1-yliminoimidazol-2-one
CID 136597701
N-piperidin-1-ylcyclopentanimine
CID 102407834
2-benzylimino-5-ethyl-5-methyl-1,3-thiazolidin-4-one;ethane;molecular hydrogen
CID 143468326
(5R)-2-[(1-fluorocyclohexyl)methylimino]-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one
CID 135989108
5,5-dipropyl-1,3-thiazolidine-2,4-dione
CID 71323446
2,2,5,5-tetraethyl-1,3-thiazolidin-4-one
CID 121218229
3,3-diethyl-5-(piperidin-1-ylmethyl)-1H-pyridine-2,4-dione
CID 3043579
ethane;ethylbenzene;methyl(piperidin-1-yl)diazene
CID 159103920
3,3-diethylpiperidin-2-one
CID 10329495
(3E)-5-chloro-3-piperidin-1-ylimino-1H-indol-2-one
CID 135689178
3-ethyl-1,3-dimethyl-1,4-diazaspiro[5.5]undecane-2,5-dione
CID 64886456
5-ethyl-2-imino-5-(2-methylpropyl)-1,3-thiazolidin-4-one
CID 146674348

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylimino)-5,5-diethyl-1,3-thiazolidin-4-one?
The IUPAC name of 2-(azepan-1-ylimino)-5,5-diethyl-1,3-thiazolidin-4-one (CID 136630696) is 2-(azepan-1-ylimino)-5,5-diethyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(azepan-1-ylimino)-5,5-diethyl-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(azepan-1-ylimino)-5,5-diethyl-1,3-thiazolidin-4-one is CCC1(CC)SC(=NN2CCCCCC2)NC1=O.
What is the InChIKey of 2-(azepan-1-ylimino)-5,5-diethyl-1,3-thiazolidin-4-one?
The InChIKey is HSKJYRWLPMTLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-3-13(4-2)11(17)14-12(18-13)15-16-9-7-5-6-8-10-16/h3-10H2,1-2H3,(H,14,15,17).
What are the key properties of 2-(azepan-1-ylimino)-5,5-diethyl-1,3-thiazolidin-4-one?
2-(azepan-1-ylimino)-5,5-diethyl-1,3-thiazolidin-4-one has a molecular weight of 269.41 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ylimino)-5,5-diethyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 136630696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).