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

C12H23N3O2S2 — CID 79931312

IUPAC2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)sulfonyl]propanethioamide
SMILESCC1CN2CCCCC2CN1S(=O)(=O)C(C)C(N)=S
InChIInChI=1S/C12H23N3O2S2/c1-9-7-14-6-4-3-5-11(14)8-15(9)19(16,17)10(2)12(13)18/h9-11H,3-8H2,1-2H3,(H2,13,18)
InChIKeyJNHIAJCQZWAGLD-UHFFFAOYSA-N
MW305.47 g/mol
LogP0.55
Rot. Bonds3

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

2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)sulfonyl]propanethioamide (PubChem CID 79931312) has the molecular formula C12H23N3O2S2 and a molecular weight of 305.47 g/mol. Its IUPAC name is 2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)sulfonyl]propanethioamide.

Molecular Properties

Compound Name2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)sulfonyl]propanethioamide
PubChem CID79931312
Molecular FormulaC12H23N3O2S2
Molecular Weight305.47 g/mol
Exact Mass305.12
IUPAC Name2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)sulfonyl]propanethioamide
SMILESCC1CN2CCCCC2CN1S(=O)(=O)C(C)C(N)=S
InChIInChI=1S/C12H23N3O2S2/c1-9-7-14-6-4-3-5-11(14)8-15(9)19(16,17)10(2)12(13)18/h9-11H,3-8H2,1-2H3,(H2,13,18)
InChIKeyJNHIAJCQZWAGLD-UHFFFAOYSA-N
XLogP0.55
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]propanethioamide
CID 102726418
3-methyl-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)butanethioamide
CID 79938610
(2S)-2-amino-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propan-1-one;dihydrochloride
CID 119890370
3-methyl-N'-(2-methylpropyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboximidamide
CID 79935126
2-ethyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)butanethioamide
CID 79922230
2-methyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)butanethioamide
CID 114292422
3-methyl-2-pyrrolidin-3-ylsulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79924714
2,2-dimethyl-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propan-1-one
CID 78992341
(3R,8aR)-3-methyl-2-propylsulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 129425480
2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanamide
CID 78959403
N-[2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)sulfonyl]ethyl]propan-1-amine
CID 79931278
5-amino-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)hexan-1-one
CID 82851880

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)sulfonyl]propanethioamide?
The IUPAC name of 2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)sulfonyl]propanethioamide (CID 79931312) is 2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)sulfonyl]propanethioamide.
What is the SMILES notation for 2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)sulfonyl]propanethioamide?
The canonical SMILES for 2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)sulfonyl]propanethioamide is CC1CN2CCCCC2CN1S(=O)(=O)C(C)C(N)=S.
What is the InChIKey of 2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)sulfonyl]propanethioamide?
The InChIKey is JNHIAJCQZWAGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2S2/c1-9-7-14-6-4-3-5-11(14)8-15(9)19(16,17)10(2)12(13)18/h9-11H,3-8H2,1-2H3,(H2,13,18).
What are the key properties of 2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)sulfonyl]propanethioamide?
2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)sulfonyl]propanethioamide has a molecular weight of 305.47 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)sulfonyl]propanethioamide is sourced from PubChem (CID 79931312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).