3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanethioamide

C10H19N3S — CID 79937809

IUPAC3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanethioamide
SMILESNC(=S)CCN1CCN2CCCC2C1
InChIInChI=1S/C10H19N3S/c11-10(14)3-5-12-6-7-13-4-1-2-9(13)8-12/h9H,1-8H2,(H2,11,14)
InChIKeyUQDBGLMQNWDKCD-UHFFFAOYSA-N
MW213.35 g/mol
LogP0.44
Rot. Bonds3

About 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanethioamide

3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanethioamide (PubChem CID 79937809) has the molecular formula C10H19N3S and a molecular weight of 213.35 g/mol. Its IUPAC name is 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanethioamide.

Molecular Properties

Compound Name3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanethioamide
PubChem CID79937809
Molecular FormulaC10H19N3S
Molecular Weight213.35 g/mol
Exact Mass213.13
IUPAC Name3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanethioamide
SMILESNC(=S)CCN1CCN2CCCC2C1
InChIInChI=1S/C10H19N3S/c11-10(14)3-5-12-6-7-13-4-1-2-9(13)8-12/h9H,1-8H2,(H2,11,14)
InChIKeyUQDBGLMQNWDKCD-UHFFFAOYSA-N
XLogP0.44
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 50.44
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

4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanethioamide
CID 63150660
N-(3-amino-3-sulfanylidenepropyl)-3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-N-methylpropanamide
CID 79918805
2-(2-piperidin-1-ylethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 127337010
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propanimidamide
CID 63150581
1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]piperidin-4-amine
CID 79943728
3-(3-methylpiperidin-1-yl)propanethioamide
CID 24690100
2-(2-chloroethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;dihydrochloride
CID 159084845
6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)hexan-1-ol
CID 103737930
3-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]propanoic acid
CID 95599765
6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)hexan-2-one
CID 79943262
3-(3-piperidin-1-ylpyrrolidin-1-yl)propanamide
CID 63171229
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 79937848

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanethioamide?
The IUPAC name of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanethioamide (CID 79937809) is 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanethioamide.
What is the SMILES notation for 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanethioamide?
The canonical SMILES for 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanethioamide is NC(=S)CCN1CCN2CCCC2C1.
What is the InChIKey of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanethioamide?
The InChIKey is UQDBGLMQNWDKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3S/c11-10(14)3-5-12-6-7-13-4-1-2-9(13)8-12/h9H,1-8H2,(H2,11,14).
What are the key properties of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanethioamide?
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanethioamide has a molecular weight of 213.35 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanethioamide is sourced from PubChem (CID 79937809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).