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

C16H16FN3S — CID 63520458

IUPAC2-(2-fluoro-5-methylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
SMILESCc1ccc(F)c(Nc2nc3c(cc2C(N)=S)CCC3)c1
InChIInChI=1S/C16H16FN3S/c1-9-5-6-12(17)14(7-9)20-16-11(15(18)21)8-10-3-2-4-13(10)19-16/h5-8H,2-4H2,1H3,(H2,18,21)(H,19,20)
InChIKeySSBQJIDHNQKPHL-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.40
Rot. Bonds3

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

2-(2-fluoro-5-methylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide (PubChem CID 63520458) has the molecular formula C16H16FN3S and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-(2-fluoro-5-methylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(2-fluoro-5-methylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
PubChem CID63520458
Molecular FormulaC16H16FN3S
Molecular Weight301.39 g/mol
Exact Mass301.10
IUPAC Name2-(2-fluoro-5-methylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
SMILESCc1ccc(F)c(Nc2nc3c(cc2C(N)=S)CCC3)c1
InChIInChI=1S/C16H16FN3S/c1-9-5-6-12(17)14(7-9)20-16-11(15(18)21)8-10-3-2-4-13(10)19-16/h5-8H,2-4H2,1H3,(H2,18,21)(H,19,20)
InChIKeySSBQJIDHNQKPHL-UHFFFAOYSA-N
XLogP3.40
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.40
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-(3-chloro-2-fluoroanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
CID 63518194
2-(2-iodoanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
CID 63520282
2-(4-fluoroanilino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide
CID 63518697
2-(4-methylsulfanylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
CID 63519732
2-(2,2-dimethylhydrazinyl)-5,6,7,8-tetrahydroquinoline-3-carbothioamide
CID 83016628
2-(3-ethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
CID 63518872
5-chloro-2-(2-fluoro-5-methylanilino)benzenecarbothioamide
CID 55224997
2-(2-fluoroethylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide
CID 114267002
2-[(3,5-dimethylcyclohexyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
CID 64733311
2-[(2-methylcyclohexyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
CID 63519220
2-(3,3-dimethylbutan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide
CID 104828428

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-5-methylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The IUPAC name of 2-(2-fluoro-5-methylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide (CID 63520458) is 2-(2-fluoro-5-methylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide.
What is the SMILES notation for 2-(2-fluoro-5-methylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The canonical SMILES for 2-(2-fluoro-5-methylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide is Cc1ccc(F)c(Nc2nc3c(cc2C(N)=S)CCC3)c1.
What is the InChIKey of 2-(2-fluoro-5-methylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The InChIKey is SSBQJIDHNQKPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3S/c1-9-5-6-12(17)14(7-9)20-16-11(15(18)21)8-10-3-2-4-13(10)19-16/h5-8H,2-4H2,1H3,(H2,18,21)(H,19,20).
What are the key properties of 2-(2-fluoro-5-methylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
2-(2-fluoro-5-methylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide has a molecular weight of 301.39 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-5-methylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide is sourced from PubChem (CID 63520458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).