2-(4-amino-3-pyridinyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone

C13H18N2OS2 — CID 115385851

IUPAC2-(4-amino-3-pyridinyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone
SMILESCCC1SCCSC1C(=O)Cc1cnccc1N
InChIInChI=1S/C13H18N2OS2/c1-2-12-13(18-6-5-17-12)11(16)7-9-8-15-4-3-10(9)14/h3-4,8,12-13H,2,5-7H2,1H3,(H2,14,15)
InChIKeyRFZXYOXAOWTJTQ-UHFFFAOYSA-N
MW282.43 g/mol
LogP2.40
Rot. Bonds4

About 2-(4-amino-3-pyridinyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone

2-(4-amino-3-pyridinyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone (PubChem CID 115385851) has the molecular formula C13H18N2OS2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 2-(4-amino-3-pyridinyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-amino-3-pyridinyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone
PubChem CID115385851
Molecular FormulaC13H18N2OS2
Molecular Weight282.43 g/mol
Exact Mass282.09
IUPAC Name2-(4-amino-3-pyridinyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone
SMILESCCC1SCCSC1C(=O)Cc1cnccc1N
InChIInChI=1S/C13H18N2OS2/c1-2-12-13(18-6-5-17-12)11(16)7-9-8-15-4-3-10(9)14/h3-4,8,12-13H,2,5-7H2,1H3,(H2,14,15)
InChIKeyRFZXYOXAOWTJTQ-UHFFFAOYSA-N
XLogP2.40
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-amino-3-pyridinyl)-1-cyclobutylethanone
CID 64981791
3-[2-(3-ethyl-1,4-dithian-2-yl)-2-(propylamino)ethyl]pyridin-4-amine
CID 115388222
3-amino-1-(4-amino-3-pyridinyl)-3-cyclopropylbutan-2-one
CID 116558468
2-(4-amino-3-pyridinyl)-1-(7-azabicyclo[2.2.1]heptan-2-yl)ethanone
CID 116575964
2-(4-amino-3-pyridinyl)-1-pyrrolidin-3-ylethanone
CID 116568289
1-(4-amino-3-pyridinyl)-3-methylbut-3-en-2-one
CID 103446391
2-(4-amino-3-pyridinyl)-1-(4-methylmorpholin-2-yl)ethanone
CID 79076896
3-[(4-ethylcyclohexyl)methyl]pyridin-4-amine
CID 64776930
4-(4-amino-3-pyridinyl)butan-2-one
CID 64522504
1-[(4-amino-3-pyridinyl)methyl]-3-ethoxycyclobutan-1-ol
CID 106823423
1-(4-amino-3-pyridinyl)-3-(propylamino)propan-2-one
CID 116562799
3-[3-(4-amino-3-pyridinyl)-2-oxopropyl]piperidine-2,6-dione
CID 165087938

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-pyridinyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone?
The IUPAC name of 2-(4-amino-3-pyridinyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone (CID 115385851) is 2-(4-amino-3-pyridinyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone.
What is the SMILES notation for 2-(4-amino-3-pyridinyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone?
The canonical SMILES for 2-(4-amino-3-pyridinyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone is CCC1SCCSC1C(=O)Cc1cnccc1N.
What is the InChIKey of 2-(4-amino-3-pyridinyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone?
The InChIKey is RFZXYOXAOWTJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS2/c1-2-12-13(18-6-5-17-12)11(16)7-9-8-15-4-3-10(9)14/h3-4,8,12-13H,2,5-7H2,1H3,(H2,14,15).
What are the key properties of 2-(4-amino-3-pyridinyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone?
2-(4-amino-3-pyridinyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone has a molecular weight of 282.43 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-pyridinyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone is sourced from PubChem (CID 115385851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).