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

C15H13ClFN3S — CID 63518194

IUPAC2-(3-chloro-2-fluoroanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
SMILESNC(=S)c1cc2c(nc1Nc1cccc(Cl)c1F)CCC2
InChIInChI=1S/C15H13ClFN3S/c16-10-4-2-6-12(13(10)17)20-15-9(14(18)21)7-8-3-1-5-11(8)19-15/h2,4,6-7H,1,3,5H2,(H2,18,21)(H,19,20)
InChIKeyUENDSAHAIWKMHI-UHFFFAOYSA-N
MW321.81 g/mol
LogP3.74
Rot. Bonds3

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

2-(3-chloro-2-fluoroanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide (PubChem CID 63518194) has the molecular formula C15H13ClFN3S and a molecular weight of 321.81 g/mol. Its IUPAC name is 2-(3-chloro-2-fluoroanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(3-chloro-2-fluoroanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
PubChem CID63518194
Molecular FormulaC15H13ClFN3S
Molecular Weight321.81 g/mol
Exact Mass321.05
IUPAC Name2-(3-chloro-2-fluoroanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
SMILESNC(=S)c1cc2c(nc1Nc1cccc(Cl)c1F)CCC2
InChIInChI=1S/C15H13ClFN3S/c16-10-4-2-6-12(13(10)17)20-15-9(14(18)21)7-8-3-1-5-11(8)19-15/h2,4,6-7H,1,3,5H2,(H2,18,21)(H,19,20)
InChIKeyUENDSAHAIWKMHI-UHFFFAOYSA-N
XLogP3.74
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 53.74
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-(3-fluoro-2-methylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
CID 63519080
2-(2-iodoanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
CID 63520282
2-(2-fluoro-5-methylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
CID 63520458
2-(4-fluoroanilino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide
CID 63518697
2-(3-ethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
CID 63518872
2-(2,2-dimethylhydrazinyl)-5,6,7,8-tetrahydroquinoline-3-carbothioamide
CID 83016628
2-(2-fluoroethylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide
CID 114267002
2-(2-fluoro-3-methylphenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
CID 107658174
2-chloro-6-(3-chloro-2-fluoroanilino)benzenecarbothioamide
CID 62502117
2-(2,3-dichloroanilino)-6-methylpyridine-3-carbothioamide
CID 55224619
2-[(3,5-dimethylcyclohexyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
CID 64733311
4-(2-bromo-3-chloroanilino)-2,3-difluorobenzenecarbothioamide
CID 107935337

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluoroanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The IUPAC name of 2-(3-chloro-2-fluoroanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide (CID 63518194) is 2-(3-chloro-2-fluoroanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide.
What is the SMILES notation for 2-(3-chloro-2-fluoroanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The canonical SMILES for 2-(3-chloro-2-fluoroanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide is NC(=S)c1cc2c(nc1Nc1cccc(Cl)c1F)CCC2.
What is the InChIKey of 2-(3-chloro-2-fluoroanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The InChIKey is UENDSAHAIWKMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN3S/c16-10-4-2-6-12(13(10)17)20-15-9(14(18)21)7-8-3-1-5-11(8)19-15/h2,4,6-7H,1,3,5H2,(H2,18,21)(H,19,20).
What are the key properties of 2-(3-chloro-2-fluoroanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
2-(3-chloro-2-fluoroanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide has a molecular weight of 321.81 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluoroanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide is sourced from PubChem (CID 63518194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).