2,3,5,6,7,8-hexahydro-1H-pyrrolizine-2-carbothioamide

C8H14N2S — CID 18941091

IUPAC2,3,5,6,7,8-hexahydro-1H-pyrrolizine-2-carbothioamide
SMILESNC(=S)C1CC2CCCN2C1
InChIInChI=1S/C8H14N2S/c9-8(11)6-4-7-2-1-3-10(7)5-6/h6-7H,1-5H2,(H2,9,11)
InChIKeyLKTVCCHKBOAYJF-UHFFFAOYSA-N
MW170.28 g/mol
LogP0.76
Rot. Bonds1

About 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-2-carbothioamide

2,3,5,6,7,8-hexahydro-1H-pyrrolizine-2-carbothioamide (PubChem CID 18941091) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-2-carbothioamide.

Molecular Properties

Compound Name2,3,5,6,7,8-hexahydro-1H-pyrrolizine-2-carbothioamide
PubChem CID18941091
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC Name2,3,5,6,7,8-hexahydro-1H-pyrrolizine-2-carbothioamide
SMILESNC(=S)C1CC2CCCN2C1
InChIInChI=1S/C8H14N2S/c9-8(11)6-4-7-2-1-3-10(7)5-6/h6-7H,1-5H2,(H2,9,11)
InChIKeyLKTVCCHKBOAYJF-UHFFFAOYSA-N
XLogP0.76
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 50.76
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

(2R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizine-2-carboxamide
CID 95240709
(2R,8aS)-N'-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-2-carboximidamide
CID 95240707
fluoro(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl)methanamine
CID 176776273
(2R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-2-carboxylic acid
CID 98202645
(3R)-1-[(1R,3R)-3-methylcyclopentyl]piperidine-3-carboxamide
CID 30979824
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 79937848
2,3-di(propan-2-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
CID 58450035
[(2R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl]methanol
CID 92544933
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanethioamide
CID 79937889
2-propan-2-yl-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 59036114
1-azabicyclo[9.1.0]dodecane
CID 87228787
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)cyclohexan-1-amine
CID 79469057

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-2-carbothioamide?
The IUPAC name of 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-2-carbothioamide (CID 18941091) is 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-2-carbothioamide.
What is the SMILES notation for 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-2-carbothioamide?
The canonical SMILES for 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-2-carbothioamide is NC(=S)C1CC2CCCN2C1.
What is the InChIKey of 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-2-carbothioamide?
The InChIKey is LKTVCCHKBOAYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S/c9-8(11)6-4-7-2-1-3-10(7)5-6/h6-7H,1-5H2,(H2,9,11).
What are the key properties of 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-2-carbothioamide?
2,3,5,6,7,8-hexahydro-1H-pyrrolizine-2-carbothioamide has a molecular weight of 170.28 g/mol, XLogP of 0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-2-carbothioamide is sourced from PubChem (CID 18941091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).