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

C17H19N3S — CID 63518872

IUPAC2-(3-ethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
SMILESCCc1cccc(Nc2nc3c(cc2C(N)=S)CCC3)c1
InChIInChI=1S/C17H19N3S/c1-2-11-5-3-7-13(9-11)19-17-14(16(18)21)10-12-6-4-8-15(12)20-17/h3,5,7,9-10H,2,4,6,8H2,1H3,(H2,18,21)(H,19,20)
InChIKeyVOXGUZKNCZYPFN-UHFFFAOYSA-N
MW297.43 g/mol
LogP3.51
Rot. Bonds4

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

2-(3-ethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide (PubChem CID 63518872) has the molecular formula C17H19N3S and a molecular weight of 297.43 g/mol. Its IUPAC name is 2-(3-ethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(3-ethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
PubChem CID63518872
Molecular FormulaC17H19N3S
Molecular Weight297.43 g/mol
Exact Mass297.13
IUPAC Name2-(3-ethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
SMILESCCc1cccc(Nc2nc3c(cc2C(N)=S)CCC3)c1
InChIInChI=1S/C17H19N3S/c1-2-11-5-3-7-13(9-11)19-17-14(16(18)21)10-12-6-4-8-15(12)20-17/h3,5,7,9-10H,2,4,6,8H2,1H3,(H2,18,21)(H,19,20)
InChIKeyVOXGUZKNCZYPFN-UHFFFAOYSA-N
XLogP3.51
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The IUPAC name of 2-(3-ethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide (CID 63518872) is 2-(3-ethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide.
What is the SMILES notation for 2-(3-ethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The canonical SMILES for 2-(3-ethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide is CCc1cccc(Nc2nc3c(cc2C(N)=S)CCC3)c1.
What is the InChIKey of 2-(3-ethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The InChIKey is VOXGUZKNCZYPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3S/c1-2-11-5-3-7-13(9-11)19-17-14(16(18)21)10-12-6-4-8-15(12)20-17/h3,5,7,9-10H,2,4,6,8H2,1H3,(H2,18,21)(H,19,20).
What are the key properties of 2-(3-ethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
2-(3-ethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide has a molecular weight of 297.43 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide is sourced from PubChem (CID 63518872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).