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

C14H16BrFN2OS — CID 107535349

IUPAC2-bromo-3-fluoro-4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CC3CCC(O)C3C2)c(F)c1Br
InChIInChI=1S/C14H16BrFN2OS/c15-12-8(14(17)20)2-3-10(13(12)16)18-5-7-1-4-11(19)9(7)6-18/h2-3,7,9,11,19H,1,4-6H2,(H2,17,20)
InChIKeyYXQPPQKYPBVXSG-UHFFFAOYSA-N
MW359.26 g/mol
LogP2.43
Rot. Bonds2

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

2-bromo-3-fluoro-4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide (PubChem CID 107535349) has the molecular formula C14H16BrFN2OS and a molecular weight of 359.26 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide
PubChem CID107535349
Molecular FormulaC14H16BrFN2OS
Molecular Weight359.26 g/mol
Exact Mass358.02
IUPAC Name2-bromo-3-fluoro-4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CC3CCC(O)C3C2)c(F)c1Br
InChIInChI=1S/C14H16BrFN2OS/c15-12-8(14(17)20)2-3-10(13(12)16)18-5-7-1-4-11(19)9(7)6-18/h2-3,7,9,11,19H,1,4-6H2,(H2,17,20)
InChIKeyYXQPPQKYPBVXSG-UHFFFAOYSA-N
XLogP2.43
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 52.43
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-bromo-4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide
CID 107535489
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromo-3-fluorobenzenecarbothioamide
CID 107534726
2-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide
CID 107535486
2-bromo-4-(2,6-dimethylthiomorpholin-4-yl)-3-fluorobenzenecarbothioamide
CID 107535152
2-bromo-4-(4-ethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide
CID 107534771
2-bromo-3-fluoro-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 107535450
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-bromo-3-fluorobenzenecarbothioamide
CID 107535460
2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide
CID 107535472
1-(3-bromo-4-carbamothioyl-2-fluorophenyl)-N-methylpiperidine-3-carboxamide
CID 107535479
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-bromo-3-fluorobenzoic acid
CID 107540433
2-fluoro-5-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]benzenecarbothioamide
CID 107879493
2,3-difluoro-4-(3-hydroxypiperidin-1-yl)benzenecarbothioamide
CID 107934638

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide?
The IUPAC name of 2-bromo-3-fluoro-4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide (CID 107535349) is 2-bromo-3-fluoro-4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide?
The canonical SMILES for 2-bromo-3-fluoro-4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide is NC(=S)c1ccc(N2CC3CCC(O)C3C2)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide?
The InChIKey is YXQPPQKYPBVXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2OS/c15-12-8(14(17)20)2-3-10(13(12)16)18-5-7-1-4-11(19)9(7)6-18/h2-3,7,9,11,19H,1,4-6H2,(H2,17,20).
What are the key properties of 2-bromo-3-fluoro-4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide?
2-bromo-3-fluoro-4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide has a molecular weight of 359.26 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide is sourced from PubChem (CID 107535349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).