2-fluoro-5-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]benzenecarbothioamide

C15H19FN2OS — CID 107879493

IUPAC2-fluoro-5-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1cc(CN2CC3CCC(O)C3C2)ccc1F
InChIInChI=1S/C15H19FN2OS/c16-13-3-1-9(5-11(13)15(17)20)6-18-7-10-2-4-14(19)12(10)8-18/h1,3,5,10,12,14,19H,2,4,6-8H2,(H2,17,20)
InChIKeyFAOPXLPMIDRFMT-UHFFFAOYSA-N
MW294.39 g/mol
LogP1.66
Rot. Bonds3

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

2-fluoro-5-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]benzenecarbothioamide (PubChem CID 107879493) has the molecular formula C15H19FN2OS and a molecular weight of 294.39 g/mol. Its IUPAC name is 2-fluoro-5-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-5-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]benzenecarbothioamide
PubChem CID107879493
Molecular FormulaC15H19FN2OS
Molecular Weight294.39 g/mol
Exact Mass294.12
IUPAC Name2-fluoro-5-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1cc(CN2CC3CCC(O)C3C2)ccc1F
InChIInChI=1S/C15H19FN2OS/c16-13-3-1-9(5-11(13)15(17)20)6-18-7-10-2-4-14(19)12(10)8-18/h1,3,5,10,12,14,19H,2,4,6-8H2,(H2,17,20)
InChIKeyFAOPXLPMIDRFMT-UHFFFAOYSA-N
XLogP1.66
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-5-[(3-hydroxypiperidin-1-yl)methyl]benzenecarbothioamide
CID 107879245
5-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-2-fluorobenzenecarbothioamide
CID 107879469
5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-fluorobenzenecarbothioamide
CID 107879201
2-fluoro-5-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide
CID 107879202
2-fluoro-5-[(2-methylmorpholin-4-yl)methyl]benzenecarbothioamide
CID 114012047
2-fluoro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide
CID 107879438
2-fluoro-5-[(4-propan-2-ylazepan-1-yl)methyl]benzenecarbothioamide
CID 107879410
2-fluoro-5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 114012068
2-bromo-3-fluoro-4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide
CID 107535349
5-[[cyclobutyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879514
2-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 107879532
2-fluoro-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide
CID 107879415

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]benzenecarbothioamide?
The IUPAC name of 2-fluoro-5-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]benzenecarbothioamide (CID 107879493) is 2-fluoro-5-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-5-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-5-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]benzenecarbothioamide is NC(=S)c1cc(CN2CC3CCC(O)C3C2)ccc1F.
What is the InChIKey of 2-fluoro-5-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]benzenecarbothioamide?
The InChIKey is FAOPXLPMIDRFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2OS/c16-13-3-1-9(5-11(13)15(17)20)6-18-7-10-2-4-14(19)12(10)8-18/h1,3,5,10,12,14,19H,2,4,6-8H2,(H2,17,20).
What are the key properties of 2-fluoro-5-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]benzenecarbothioamide?
2-fluoro-5-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]benzenecarbothioamide has a molecular weight of 294.39 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 107879493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).