2-[(5-chloro-3-pyridinyl)oxy]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide

C14H12ClN3OS — CID 64601179

IUPAC2-[(5-chloro-3-pyridinyl)oxy]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
SMILESNC(=S)c1cc2c(nc1Oc1cncc(Cl)c1)CCC2
InChIInChI=1S/C14H12ClN3OS/c15-9-5-10(7-17-6-9)19-14-11(13(16)20)4-8-2-1-3-12(8)18-14/h4-7H,1-3H2,(H2,16,20)
InChIKeyPJHXWTKFXWQLIP-UHFFFAOYSA-N
MW305.79 g/mol
LogP3.05
Rot. Bonds3

About 2-[(5-chloro-3-pyridinyl)oxy]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide

2-[(5-chloro-3-pyridinyl)oxy]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide (PubChem CID 64601179) has the molecular formula C14H12ClN3OS and a molecular weight of 305.79 g/mol. Its IUPAC name is 2-[(5-chloro-3-pyridinyl)oxy]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-[(5-chloro-3-pyridinyl)oxy]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
PubChem CID64601179
Molecular FormulaC14H12ClN3OS
Molecular Weight305.79 g/mol
Exact Mass305.04
IUPAC Name2-[(5-chloro-3-pyridinyl)oxy]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
SMILESNC(=S)c1cc2c(nc1Oc1cncc(Cl)c1)CCC2
InChIInChI=1S/C14H12ClN3OS/c15-9-5-10(7-17-6-9)19-14-11(13(16)20)4-8-2-1-3-12(8)18-14/h4-7H,1-3H2,(H2,16,20)
InChIKeyPJHXWTKFXWQLIP-UHFFFAOYSA-N
XLogP3.05
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-chloro-3-pyridinyl)oxy]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide
CID 64601771
2-(3-bromo-4-fluorophenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
CID 83231847
2-(3-bromo-5-fluorophenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
CID 81315478
2-(oxetan-3-yloxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
CID 102606356
2-(2-fluoro-3-methylphenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
CID 107658174
N'-hydroxy-2-pyridin-3-yloxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide
CID 76916481
2-(3,3,3-trifluoropropoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
CID 82954112
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
2-[(5-chloro-3-pyridinyl)oxy]-4-methylbenzenecarbothioamide
CID 64600403
2-(2-propoxyethoxy)-5,6,7,8-tetrahydroquinoline-3-carbothioamide
CID 63686758
5-amino-2-[(5-chloro-3-pyridinyl)oxy]pyridine-3-carboxamide
CID 64600181

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-3-pyridinyl)oxy]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The IUPAC name of 2-[(5-chloro-3-pyridinyl)oxy]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide (CID 64601179) is 2-[(5-chloro-3-pyridinyl)oxy]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide.
What is the SMILES notation for 2-[(5-chloro-3-pyridinyl)oxy]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The canonical SMILES for 2-[(5-chloro-3-pyridinyl)oxy]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide is NC(=S)c1cc2c(nc1Oc1cncc(Cl)c1)CCC2.
What is the InChIKey of 2-[(5-chloro-3-pyridinyl)oxy]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The InChIKey is PJHXWTKFXWQLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3OS/c15-9-5-10(7-17-6-9)19-14-11(13(16)20)4-8-2-1-3-12(8)18-14/h4-7H,1-3H2,(H2,16,20).
What are the key properties of 2-[(5-chloro-3-pyridinyl)oxy]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
2-[(5-chloro-3-pyridinyl)oxy]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide has a molecular weight of 305.79 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-3-pyridinyl)oxy]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide is sourced from PubChem (CID 64601179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).