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

C13H21N3OS — CID 80591243

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)cyclobutane-1-carbothioamide
SMILESNC(=S)C1(C(=O)N2CCN3CCCC3C2)CCC1
InChIInChI=1S/C13H21N3OS/c14-11(18)13(4-2-5-13)12(17)16-8-7-15-6-1-3-10(15)9-16/h10H,1-9H2,(H2,14,18)
InChIKeyNXTXFCFJBOEUHM-UHFFFAOYSA-N
MW267.40 g/mol
LogP0.75
Rot. Bonds2

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

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)cyclobutane-1-carbothioamide (PubChem CID 80591243) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)cyclobutane-1-carbothioamide.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)cyclobutane-1-carbothioamide
PubChem CID80591243
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)cyclobutane-1-carbothioamide
SMILESNC(=S)C1(C(=O)N2CCN3CCCC3C2)CCC1
InChIInChI=1S/C13H21N3OS/c14-11(18)13(4-2-5-13)12(17)16-8-7-15-6-1-3-10(15)9-16/h10H,1-9H2,(H2,14,18)
InChIKeyNXTXFCFJBOEUHM-UHFFFAOYSA-N
XLogP0.75
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 50.75
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

1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)cyclopentane-1-carbothioamide
CID 79935186
1-(4-cyclopropylpiperazine-1-carbonyl)cyclobutane-1-carbothioamide
CID 80589211
1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-N'-hydroxycyclobutane-1-carboximidamide
CID 80594478
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 79937848
1-[3-(hydroxymethyl)piperidine-1-carbonyl]cyclobutane-1-carbothioamide
CID 80589779
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[1-(aminomethyl)cycloheptyl]methanone
CID 79938168
1-[3-(dimethylamino)pyrrolidine-1-carbonyl]cyclobutane-1-carbothioamide
CID 80591206
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide
CID 78942270
1-(azetidine-1-carbonyl)cyclopentane-1-carbothioamide
CID 126980533
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)cyclopentane-1-carbothioamide
CID 113335705
1-[3-(2-hydroxyethyl)piperidine-1-carbonyl]cycloheptane-1-carbothioamide
CID 107227387
1-(3-ethoxypiperidine-1-carbonyl)cyclobutane-1-carbothioamide
CID 80588872

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)cyclobutane-1-carbothioamide?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)cyclobutane-1-carbothioamide (CID 80591243) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)cyclobutane-1-carbothioamide.
What is the SMILES notation for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)cyclobutane-1-carbothioamide?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)cyclobutane-1-carbothioamide is NC(=S)C1(C(=O)N2CCN3CCCC3C2)CCC1.
What is the InChIKey of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)cyclobutane-1-carbothioamide?
The InChIKey is NXTXFCFJBOEUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c14-11(18)13(4-2-5-13)12(17)16-8-7-15-6-1-3-10(15)9-16/h10H,1-9H2,(H2,14,18).
What are the key properties of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)cyclobutane-1-carbothioamide?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)cyclobutane-1-carbothioamide has a molecular weight of 267.40 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)cyclobutane-1-carbothioamide is sourced from PubChem (CID 80591243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).