2-(3-bromo-4-fluorophenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide

C15H12BrFN2OS — CID 83231847

IUPAC2-(3-bromo-4-fluorophenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
SMILESNC(=S)c1cc2c(nc1Oc1ccc(F)c(Br)c1)CCC2
InChIInChI=1S/C15H12BrFN2OS/c16-11-7-9(4-5-12(11)17)20-15-10(14(18)21)6-8-2-1-3-13(8)19-15/h4-7H,1-3H2,(H2,18,21)
InChIKeyNEJLABZIOPZBMW-UHFFFAOYSA-N
MW367.24 g/mol
LogP3.90
Rot. Bonds3

About 2-(3-bromo-4-fluorophenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide

2-(3-bromo-4-fluorophenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide (PubChem CID 83231847) has the molecular formula C15H12BrFN2OS and a molecular weight of 367.24 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
PubChem CID83231847
Molecular FormulaC15H12BrFN2OS
Molecular Weight367.24 g/mol
Exact Mass365.98
IUPAC Name2-(3-bromo-4-fluorophenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
SMILESNC(=S)c1cc2c(nc1Oc1ccc(F)c(Br)c1)CCC2
InChIInChI=1S/C15H12BrFN2OS/c16-11-7-9(4-5-12(11)17)20-15-10(14(18)21)6-8-2-1-3-13(8)19-15/h4-7H,1-3H2,(H2,18,21)
InChIKeyNEJLABZIOPZBMW-UHFFFAOYSA-N
XLogP3.90
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 53.90
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-bromo-5-fluorophenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
CID 81315478
2-[(5-chloro-3-pyridinyl)oxy]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
CID 64601179
2-(2-fluoro-3-methylphenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
CID 107658174
2-(3,3,3-trifluoropropoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
CID 82954112
2-(3-bromo-4-fluorophenoxy)-4-chlorobenzenecarbothioamide
CID 83233048
2-(4-bromophenoxy)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
CID 62702572
2-(1,1,1-trifluoropropan-2-yloxy)-5,6,7,8-tetrahydroquinoline-3-carbothioamide
CID 66277185
2-(3,3-dimethylbutoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
CID 66232715
N'-hydroxy-2-pyridin-3-yloxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide
CID 76916481
2-(2-fluoro-5-methylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
CID 63520458
2-(4-iodophenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 62702932
6-(3-bromo-4-fluorophenoxy)pyridine-3-carbothioamide
CID 83231746

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The IUPAC name of 2-(3-bromo-4-fluorophenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide (CID 83231847) is 2-(3-bromo-4-fluorophenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide.
What is the SMILES notation for 2-(3-bromo-4-fluorophenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The canonical SMILES for 2-(3-bromo-4-fluorophenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide is NC(=S)c1cc2c(nc1Oc1ccc(F)c(Br)c1)CCC2.
What is the InChIKey of 2-(3-bromo-4-fluorophenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The InChIKey is NEJLABZIOPZBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2OS/c16-11-7-9(4-5-12(11)17)20-15-10(14(18)21)6-8-2-1-3-13(8)19-15/h4-7H,1-3H2,(H2,18,21).
What are the key properties of 2-(3-bromo-4-fluorophenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
2-(3-bromo-4-fluorophenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide has a molecular weight of 367.24 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide is sourced from PubChem (CID 83231847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).