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

C16H16FN3S — CID 63519080

IUPAC2-(3-fluoro-2-methylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
SMILESCc1c(F)cccc1Nc1nc2c(cc1C(N)=S)CCC2
InChIInChI=1S/C16H16FN3S/c1-9-12(17)5-3-6-13(9)19-16-11(15(18)21)8-10-4-2-7-14(10)20-16/h3,5-6,8H,2,4,7H2,1H3,(H2,18,21)(H,19,20)
InChIKeyQXLGCKQIXHSDLB-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.40
Rot. Bonds3

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

2-(3-fluoro-2-methylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide (PubChem CID 63519080) has the molecular formula C16H16FN3S and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-(3-fluoro-2-methylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(3-fluoro-2-methylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
PubChem CID63519080
Molecular FormulaC16H16FN3S
Molecular Weight301.39 g/mol
Exact Mass301.10
IUPAC Name2-(3-fluoro-2-methylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
SMILESCc1c(F)cccc1Nc1nc2c(cc1C(N)=S)CCC2
InChIInChI=1S/C16H16FN3S/c1-9-12(17)5-3-6-13(9)19-16-11(15(18)21)8-10-4-2-7-14(10)20-16/h3,5-6,8H,2,4,7H2,1H3,(H2,18,21)(H,19,20)
InChIKeyQXLGCKQIXHSDLB-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-(2-fluoro-5-methylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
CID 63520458
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-(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-[(3,5-dimethylcyclohexyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
CID 64733311
2-(2-fluoro-3-methylphenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
CID 107658174
5-bromo-2-(3-fluoro-2-methylanilino)benzenecarbothioamide
CID 114891611
2-(2-fluoroethylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide
CID 114267002
2-(2,3-dimethylanilino)-6-methylpyridine-3-carbothioamide
CID 63519396

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-2-methylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The IUPAC name of 2-(3-fluoro-2-methylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide (CID 63519080) is 2-(3-fluoro-2-methylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide.
What is the SMILES notation for 2-(3-fluoro-2-methylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The canonical SMILES for 2-(3-fluoro-2-methylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide is Cc1c(F)cccc1Nc1nc2c(cc1C(N)=S)CCC2.
What is the InChIKey of 2-(3-fluoro-2-methylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The InChIKey is QXLGCKQIXHSDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3S/c1-9-12(17)5-3-6-13(9)19-16-11(15(18)21)8-10-4-2-7-14(10)20-16/h3,5-6,8H,2,4,7H2,1H3,(H2,18,21)(H,19,20).
What are the key properties of 2-(3-fluoro-2-methylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
2-(3-fluoro-2-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-(3-fluoro-2-methylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide is sourced from PubChem (CID 63519080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).