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

C15H14IN3S — CID 63520282

IUPAC2-(2-iodoanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
SMILESNC(=S)c1cc2c(nc1Nc1ccccc1I)CCC2
InChIInChI=1S/C15H14IN3S/c16-11-5-1-2-6-13(11)19-15-10(14(17)20)8-9-4-3-7-12(9)18-15/h1-2,5-6,8H,3-4,7H2,(H2,17,20)(H,18,19)
InChIKeyQBVIPPWYQFAFRE-UHFFFAOYSA-N
MW395.27 g/mol
LogP3.55
Rot. Bonds3

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

2-(2-iodoanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide (PubChem CID 63520282) has the molecular formula C15H14IN3S and a molecular weight of 395.27 g/mol. Its IUPAC name is 2-(2-iodoanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(2-iodoanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
PubChem CID63520282
Molecular FormulaC15H14IN3S
Molecular Weight395.27 g/mol
Exact Mass395.00
IUPAC Name2-(2-iodoanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
SMILESNC(=S)c1cc2c(nc1Nc1ccccc1I)CCC2
InChIInChI=1S/C15H14IN3S/c16-11-5-1-2-6-13(11)19-15-10(14(17)20)8-9-4-3-7-12(9)18-15/h1-2,5-6,8H,3-4,7H2,(H2,17,20)(H,18,19)
InChIKeyQBVIPPWYQFAFRE-UHFFFAOYSA-N
XLogP3.55
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.27
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-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-(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-(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-[(3-carbamothioyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]ethyl carbamate
CID 83204822
2-[(2-methylcyclohexyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
CID 63519220
2-(3-methylsulfanylpropylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
CID 63958064

Frequently Asked Questions

What is the IUPAC name of 2-(2-iodoanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The IUPAC name of 2-(2-iodoanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide (CID 63520282) is 2-(2-iodoanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide.
What is the SMILES notation for 2-(2-iodoanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The canonical SMILES for 2-(2-iodoanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide is NC(=S)c1cc2c(nc1Nc1ccccc1I)CCC2.
What is the InChIKey of 2-(2-iodoanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The InChIKey is QBVIPPWYQFAFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14IN3S/c16-11-5-1-2-6-13(11)19-15-10(14(17)20)8-9-4-3-7-12(9)18-15/h1-2,5-6,8H,3-4,7H2,(H2,17,20)(H,18,19).
What are the key properties of 2-(2-iodoanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
2-(2-iodoanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide has a molecular weight of 395.27 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iodoanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide is sourced from PubChem (CID 63520282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).