2-(4-fluoroanilino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide

C16H16FN3S — CID 63518697

IUPAC2-(4-fluoroanilino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide
SMILESNC(=S)c1cc2c(nc1Nc1ccc(F)cc1)CCCC2
InChIInChI=1S/C16H16FN3S/c17-11-5-7-12(8-6-11)19-16-13(15(18)21)9-10-3-1-2-4-14(10)20-16/h5-9H,1-4H2,(H2,18,21)(H,19,20)
InChIKeyHUCZPBYAERREIO-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.48
Rot. Bonds3

About 2-(4-fluoroanilino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide

2-(4-fluoroanilino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide (PubChem CID 63518697) has the molecular formula C16H16FN3S and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-(4-fluoroanilino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide.

Molecular Properties

Compound Name2-(4-fluoroanilino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide
PubChem CID63518697
Molecular FormulaC16H16FN3S
Molecular Weight301.39 g/mol
Exact Mass301.10
IUPAC Name2-(4-fluoroanilino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide
SMILESNC(=S)c1cc2c(nc1Nc1ccc(F)cc1)CCCC2
InChIInChI=1S/C16H16FN3S/c17-11-5-7-12(8-6-11)19-16-13(15(18)21)9-10-3-1-2-4-14(10)20-16/h5-9H,1-4H2,(H2,18,21)(H,19,20)
InChIKeyHUCZPBYAERREIO-UHFFFAOYSA-N
XLogP3.48
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 ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-fluoroanilino)-5,6,7,8-tetrahydroquinoline-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

Related Compounds

2-(4-methylsulfanylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
CID 63519732
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-(3-fluoro-2-methylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
CID 63519080
2-(3-ethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
CID 63518872
2-(2-fluoroethylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide
CID 114267002
2-(2,2-dimethylhydrazinyl)-5,6,7,8-tetrahydroquinoline-3-carbothioamide
CID 83016628
2-(2-iodoanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
CID 63520282
2-(3,3-dimethylbutan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide
CID 104828428
2-[(2-oxopiperidin-3-yl)amino]-5,6,7,8-tetrahydroquinoline-3-carbothioamide
CID 62093647
2-(heptan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide
CID 63519072
2-[(3,5-dimethylcyclohexyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
CID 64733311

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoroanilino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide?
The IUPAC name of 2-(4-fluoroanilino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide (CID 63518697) is 2-(4-fluoroanilino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide.
What is the SMILES notation for 2-(4-fluoroanilino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide?
The canonical SMILES for 2-(4-fluoroanilino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide is NC(=S)c1cc2c(nc1Nc1ccc(F)cc1)CCCC2.
What is the InChIKey of 2-(4-fluoroanilino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide?
The InChIKey is HUCZPBYAERREIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3S/c17-11-5-7-12(8-6-11)19-16-13(15(18)21)9-10-3-1-2-4-14(10)20-16/h5-9H,1-4H2,(H2,18,21)(H,19,20).
What are the key properties of 2-(4-fluoroanilino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide?
2-(4-fluoroanilino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide has a molecular weight of 301.39 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoroanilino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide is sourced from PubChem (CID 63518697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).