2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-fluorobenzenecarbothioamide

C14H17FN2S — CID 113335719

IUPAC2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-fluorobenzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1N1CC2CCCC2C1
InChIInChI=1S/C14H17FN2S/c15-11-5-2-6-12(13(11)14(16)18)17-7-9-3-1-4-10(9)8-17/h2,5-6,9-10H,1,3-4,7-8H2,(H2,16,18)
InChIKeyHDYUGJNAPHYDLS-UHFFFAOYSA-N
MW264.37 g/mol
LogP2.70
Rot. Bonds2

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

2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-fluorobenzenecarbothioamide (PubChem CID 113335719) has the molecular formula C14H17FN2S and a molecular weight of 264.37 g/mol. Its IUPAC name is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-fluorobenzenecarbothioamide
PubChem CID113335719
Molecular FormulaC14H17FN2S
Molecular Weight264.37 g/mol
Exact Mass264.11
IUPAC Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-fluorobenzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1N1CC2CCCC2C1
InChIInChI=1S/C14H17FN2S/c15-11-5-2-6-12(13(11)14(16)18)17-7-9-3-1-4-10(9)8-17/h2,5-6,9-10H,1,3-4,7-8H2,(H2,16,18)
InChIKeyHDYUGJNAPHYDLS-UHFFFAOYSA-N
XLogP2.70
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.70
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

2-fluoro-6-(3,4,5-trimethylpiperazin-1-yl)benzenecarbothioamide
CID 114536984
2-(2,6-dimethylmorpholin-4-yl)-6-fluorobenzenecarbothioamide
CID 79513236
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluorobenzenecarbothioamide
CID 104958779
2-(4-cyclopentylpiperazin-1-yl)-6-fluorobenzenecarbothioamide
CID 79515253
2-fluoro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzenecarbothioamide
CID 79516301
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyridine-2-carbothioamide
CID 113335717
2-[1-(2-carbamothioyl-3-fluorophenyl)piperidin-4-yl]acetamide
CID 79512494
(1R)-1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-fluorophenyl]ethanamine
CID 113335795
1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-fluorophenyl]ethanamine
CID 115560206
2-fluoro-6-(4-propylazepan-1-yl)benzenecarbothioamide
CID 79519405
2-(2-ethylpyrrolidin-1-yl)-6-fluorobenzenecarbothioamide
CID 79513153
1-(2-carbamothioyl-3-fluorophenyl)piperidine-2-carboxamide
CID 79513346

Frequently Asked Questions

What is the IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-fluorobenzenecarbothioamide?
The IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-fluorobenzenecarbothioamide (CID 113335719) is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-fluorobenzenecarbothioamide?
The canonical SMILES for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-fluorobenzenecarbothioamide is NC(=S)c1c(F)cccc1N1CC2CCCC2C1.
What is the InChIKey of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-fluorobenzenecarbothioamide?
The InChIKey is HDYUGJNAPHYDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2S/c15-11-5-2-6-12(13(11)14(16)18)17-7-9-3-1-4-10(9)8-17/h2,5-6,9-10H,1,3-4,7-8H2,(H2,16,18).
What are the key properties of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-fluorobenzenecarbothioamide?
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-fluorobenzenecarbothioamide has a molecular weight of 264.37 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 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)-6-fluorobenzenecarbothioamide is sourced from PubChem (CID 113335719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).