3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide

C8H15N3S — CID 79937848

IUPAC3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESNC(=S)N1CCN2CCCC2C1
InChIInChI=1S/C8H15N3S/c9-8(12)11-5-4-10-3-1-2-7(10)6-11/h7H,1-6H2,(H2,9,12)
InChIKeyQETDSAINYUZRMZ-UHFFFAOYSA-N
MW185.30 g/mol
LogP0.01
Rot. Bonds

About 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (PubChem CID 79937848) has the molecular formula C8H15N3S and a molecular weight of 185.30 g/mol. Its IUPAC name is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
PubChem CID79937848
Molecular FormulaC8H15N3S
Molecular Weight185.30 g/mol
Exact Mass185.10
IUPAC Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESNC(=S)N1CCN2CCCC2C1
InChIInChI=1S/C8H15N3S/c9-8(12)11-5-4-10-3-1-2-7(10)6-11/h7H,1-6H2,(H2,9,12)
InChIKeyQETDSAINYUZRMZ-UHFFFAOYSA-N
XLogP0.01
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.30
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)cyclobutane-1-carbothioamide
CID 80591243
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide
CID 78942270
N'-cyclopentyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboximidamide
CID 79934866
1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)cyclopentane-1-carbothioamide
CID 79935186
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanethioamide
CID 79937889
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanethioamide
CID 79937809
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propane-1,2-dione
CID 90127197
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl(piperidin-1-yl)methanone
CID 113234472
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-3-methylbutanethioamide
CID 79935015
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(2-aminocyclohexyl)ethanone
CID 79937510
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanimine
CID 79936937
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[(2S,5R)-5-(aminomethyl)oxolan-2-yl]methanone
CID 120800238

Frequently Asked Questions

What is the IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (CID 79937848) is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.
What is the SMILES notation for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The canonical SMILES for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is NC(=S)N1CCN2CCCC2C1.
What is the InChIKey of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The InChIKey is QETDSAINYUZRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3S/c9-8(12)11-5-4-10-3-1-2-7(10)6-11/h7H,1-6H2,(H2,9,12).
What are the key properties of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide has a molecular weight of 185.30 g/mol, XLogP of 0.01, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is sourced from PubChem (CID 79937848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).