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

C14H16F2N2S — CID 115559950

IUPAC4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3,5-difluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)c(N2CC3CCCC3C2)c(F)c1
InChIInChI=1S/C14H16F2N2S/c15-11-4-10(14(17)19)5-12(16)13(11)18-6-8-2-1-3-9(8)7-18/h4-5,8-9H,1-3,6-7H2,(H2,17,19)
InChIKeyOUQMMPQNACJJBV-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.84
Rot. Bonds2

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

4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3,5-difluorobenzenecarbothioamide (PubChem CID 115559950) has the molecular formula C14H16F2N2S and a molecular weight of 282.36 g/mol. Its IUPAC name is 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3,5-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3,5-difluorobenzenecarbothioamide
PubChem CID115559950
Molecular FormulaC14H16F2N2S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3,5-difluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)c(N2CC3CCCC3C2)c(F)c1
InChIInChI=1S/C14H16F2N2S/c15-11-4-10(14(17)19)5-12(16)13(11)18-6-8-2-1-3-9(8)7-18/h4-5,8-9H,1-3,6-7H2,(H2,17,19)
InChIKeyOUQMMPQNACJJBV-UHFFFAOYSA-N
XLogP2.84
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.84
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

3,5-difluoro-4-(4-hydroxypiperidin-1-yl)benzenecarbothioamide
CID 81286345
3,5-difluoro-4-(3-methoxypyrrolidin-1-yl)benzenecarbothioamide
CID 103533656
3,5-difluoro-4-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide
CID 103495699
3,5-difluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarbothioamide
CID 81286105
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3,5-difluorobenzenecarboximidamide
CID 81285395
3,5-difluoro-4-(2-methylmorpholin-4-yl)benzenecarbothioamide
CID 81286432
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-fluorobenzenecarbothioamide
CID 113335719
4-cyclopentyloxy-3,5-difluorobenzenecarbothioamide
CID 81286677
1-(4-carbamothioyl-2,6-difluorophenyl)pyrrolidine-2-carboxamide
CID 81285997
4-[cycloheptyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286544
4-(2-cyclobutylethoxy)-3,5-difluorobenzenecarbothioamide
CID 106201734
3,5-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)benzenecarbothioamide
CID 81286661

Frequently Asked Questions

What is the IUPAC name of 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3,5-difluorobenzenecarbothioamide?
The IUPAC name of 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3,5-difluorobenzenecarbothioamide (CID 115559950) is 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3,5-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3,5-difluorobenzenecarbothioamide?
The canonical SMILES for 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3,5-difluorobenzenecarbothioamide is NC(=S)c1cc(F)c(N2CC3CCCC3C2)c(F)c1.
What is the InChIKey of 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3,5-difluorobenzenecarbothioamide?
The InChIKey is OUQMMPQNACJJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2S/c15-11-4-10(14(17)19)5-12(16)13(11)18-6-8-2-1-3-9(8)7-18/h4-5,8-9H,1-3,6-7H2,(H2,17,19).
What are the key properties of 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3,5-difluorobenzenecarbothioamide?
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3,5-difluorobenzenecarbothioamide has a molecular weight of 282.36 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3,5-difluorobenzenecarbothioamide is sourced from PubChem (CID 115559950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).