2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbothioamide

C17H23N3S — CID 115559948

IUPAC2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbothioamide
SMILESNC(=S)c1cc2c(nc1N1CC3CCCC3C1)CCCC2
InChIInChI=1S/C17H23N3S/c18-16(21)14-8-11-4-1-2-7-15(11)19-17(14)20-9-12-5-3-6-13(12)10-20/h8,12-13H,1-7,9-10H2,(H2,18,21)
InChIKeyAAENRMXNPVBVBR-UHFFFAOYSA-N
MW301.46 g/mol
LogP2.83
Rot. Bonds2

About 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbothioamide

2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbothioamide (PubChem CID 115559948) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbothioamide.

Molecular Properties

Compound Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbothioamide
PubChem CID115559948
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbothioamide
SMILESNC(=S)c1cc2c(nc1N1CC3CCCC3C1)CCCC2
InChIInChI=1S/C17H23N3S/c18-16(21)14-8-11-4-1-2-7-15(11)19-17(14)20-9-12-5-3-6-13(12)10-20/h8,12-13H,1-7,9-10H2,(H2,18,21)
InChIKeyAAENRMXNPVBVBR-UHFFFAOYSA-N
XLogP2.83
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 52.83
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

2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
CID 115562370
2-(3-methoxypiperidin-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
CID 102958014
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carboxamide
CID 66212034
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 115559868
2-(1,4-oxazepan-4-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
CID 55152771
2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide
CID 66391531
1-(3-carbamothioyl-5,6,7,8-tetrahydroquinolin-2-yl)pyrazole-4-carboxamide
CID 64782537
2-(2-methyl-3-oxopiperazin-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbothioamide
CID 63605925
N'-hydroxy-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide
CID 77135913
2-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 70765515
N'-hydroxy-2-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydroquinoline-3-carboximidamide
CID 76916930
2-(2,6-dimethylmorpholin-4-yl)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
CID 62703000

Frequently Asked Questions

What is the IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbothioamide?
The IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbothioamide (CID 115559948) is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbothioamide.
What is the SMILES notation for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbothioamide?
The canonical SMILES for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbothioamide is NC(=S)c1cc2c(nc1N1CC3CCCC3C1)CCCC2.
What is the InChIKey of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbothioamide?
The InChIKey is AAENRMXNPVBVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c18-16(21)14-8-11-4-1-2-7-15(11)19-17(14)20-9-12-5-3-6-13(12)10-20/h8,12-13H,1-7,9-10H2,(H2,18,21).
What are the key properties of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbothioamide?
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbothioamide has a molecular weight of 301.46 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbothioamide is sourced from PubChem (CID 115559948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).