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

C12H13F3N2OS — CID 82954112

IUPAC2-(3,3,3-trifluoropropoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
SMILESNC(=S)c1cc2c(nc1OCCC(F)(F)F)CCC2
InChIInChI=1S/C12H13F3N2OS/c13-12(14,15)4-5-18-11-8(10(16)19)6-7-2-1-3-9(7)17-11/h6H,1-5H2,(H2,16,19)
InChIKeyZIGSGWNIYGMHLT-UHFFFAOYSA-N
MW290.31 g/mol
LogP2.54
Rot. Bonds4

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

2-(3,3,3-trifluoropropoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide (PubChem CID 82954112) has the molecular formula C12H13F3N2OS and a molecular weight of 290.31 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
PubChem CID82954112
Molecular FormulaC12H13F3N2OS
Molecular Weight290.31 g/mol
Exact Mass290.07
IUPAC Name2-(3,3,3-trifluoropropoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
SMILESNC(=S)c1cc2c(nc1OCCC(F)(F)F)CCC2
InChIInChI=1S/C12H13F3N2OS/c13-12(14,15)4-5-18-11-8(10(16)19)6-7-2-1-3-9(7)17-11/h6H,1-5H2,(H2,16,19)
InChIKeyZIGSGWNIYGMHLT-UHFFFAOYSA-N
XLogP2.54
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3,3,3-trifluoropropoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trifluoropropoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The IUPAC name of 2-(3,3,3-trifluoropropoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide (CID 82954112) is 2-(3,3,3-trifluoropropoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide.
What is the SMILES notation for 2-(3,3,3-trifluoropropoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The canonical SMILES for 2-(3,3,3-trifluoropropoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide is NC(=S)c1cc2c(nc1OCCC(F)(F)F)CCC2.
What is the InChIKey of 2-(3,3,3-trifluoropropoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The InChIKey is ZIGSGWNIYGMHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2OS/c13-12(14,15)4-5-18-11-8(10(16)19)6-7-2-1-3-9(7)17-11/h6H,1-5H2,(H2,16,19).
What are the key properties of 2-(3,3,3-trifluoropropoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
2-(3,3,3-trifluoropropoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide has a molecular weight of 290.31 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoropropoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide is sourced from PubChem (CID 82954112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).