3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butanethioamide

C12H23N3S — CID 79932274

IUPAC3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butanethioamide
SMILESCC(CC(N)=S)N1CCN2CCCCC2C1
InChIInChI=1S/C12H23N3S/c1-10(8-12(13)16)15-7-6-14-5-3-2-4-11(14)9-15/h10-11H,2-9H2,1H3,(H2,13,16)
InChIKeyKUBOLTNUYDKGGN-UHFFFAOYSA-N
MW241.40 g/mol
LogP1.22
Rot. Bonds3

About 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butanethioamide

3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butanethioamide (PubChem CID 79932274) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butanethioamide.

Molecular Properties

Compound Name3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butanethioamide
PubChem CID79932274
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC Name3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butanethioamide
SMILESCC(CC(N)=S)N1CCN2CCCCC2C1
InChIInChI=1S/C12H23N3S/c1-10(8-12(13)16)15-7-6-14-5-3-2-4-11(14)9-15/h10-11H,2-9H2,1H3,(H2,13,16)
InChIKeyKUBOLTNUYDKGGN-UHFFFAOYSA-N
XLogP1.22
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-N'-hydroxybutanimidamide
CID 79935274
ethyl 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butanoate
CID 79935337
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanethioamide
CID 79937889
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)butanethioamide
CID 60915057
1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethanethiol
CID 166817734
3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butanoic acid
CID 63170702
3-(3-ethylpiperidin-1-yl)butanethioamide
CID 60914688
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanoic acid
CID 63150586
2-(6-methylheptan-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79939156
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-N-propylpentan-2-amine
CID 79932028
4-(3-piperidin-1-ylpyrrolidin-1-yl)pentan-2-amine
CID 64707229
2-(3,3-dimethylbutan-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 104830147

Frequently Asked Questions

What is the IUPAC name of 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butanethioamide?
The IUPAC name of 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butanethioamide (CID 79932274) is 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butanethioamide.
What is the SMILES notation for 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butanethioamide?
The canonical SMILES for 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butanethioamide is CC(CC(N)=S)N1CCN2CCCCC2C1.
What is the InChIKey of 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butanethioamide?
The InChIKey is KUBOLTNUYDKGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c1-10(8-12(13)16)15-7-6-14-5-3-2-4-11(14)9-15/h10-11H,2-9H2,1H3,(H2,13,16).
What are the key properties of 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butanethioamide?
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butanethioamide has a molecular weight of 241.40 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butanethioamide is sourced from PubChem (CID 79932274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).