4-(2,2,3,3-tetrafluoropropylamino)quinoline-3-carbothioamide

C13H11F4N3S — CID 106292946

IUPAC4-(2,2,3,3-tetrafluoropropylamino)quinoline-3-carbothioamide
SMILESNC(=S)c1cnc2ccccc2c1NCC(F)(F)C(F)F
InChIInChI=1S/C13H11F4N3S/c14-12(15)13(16,17)6-20-10-7-3-1-2-4-9(7)19-5-8(10)11(18)21/h1-5,12H,6H2,(H2,18,21)(H,19,20)
InChIKeyGYXNOLHFORFGDA-UHFFFAOYSA-N
MW317.31 g/mol
LogP3.18
Rot. Bonds5

About 4-(2,2,3,3-tetrafluoropropylamino)quinoline-3-carbothioamide

4-(2,2,3,3-tetrafluoropropylamino)quinoline-3-carbothioamide (PubChem CID 106292946) has the molecular formula C13H11F4N3S and a molecular weight of 317.31 g/mol. Its IUPAC name is 4-(2,2,3,3-tetrafluoropropylamino)quinoline-3-carbothioamide.

Molecular Properties

Compound Name4-(2,2,3,3-tetrafluoropropylamino)quinoline-3-carbothioamide
PubChem CID106292946
Molecular FormulaC13H11F4N3S
Molecular Weight317.31 g/mol
Exact Mass317.06
IUPAC Name4-(2,2,3,3-tetrafluoropropylamino)quinoline-3-carbothioamide
SMILESNC(=S)c1cnc2ccccc2c1NCC(F)(F)C(F)F
InChIInChI=1S/C13H11F4N3S/c14-12(15)13(16,17)6-20-10-7-3-1-2-4-9(7)19-5-8(10)11(18)21/h1-5,12H,6H2,(H2,18,21)(H,19,20)
InChIKeyGYXNOLHFORFGDA-UHFFFAOYSA-N
XLogP3.18
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2,2,3,3-tetrafluoropropylamino)quinoline-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

4-(2-methylsulfanylethylamino)quinoline-3-carbothioamide
CID 63960019
4-[2-(methanesulfonamido)ethylamino]quinoline-3-carbothioamide
CID 43669673
4-(butan-2-ylamino)quinoline-3-carbothioamide
CID 43669556
4-(2-fluoroanilino)quinoline-3-carbothioamide
CID 43669596
3-(2,2,3,3-tetrafluoropropylamino)pyridine-4-carbothioamide
CID 106292919
4-(4-methylanilino)quinoline-3-carbothioamide
CID 43669603
4-(cycloheptylamino)quinoline-3-carbothioamide
CID 43669629
4-[(2-methylpropan-2-yl)oxy]quinoline-3-carbothioamide
CID 43669739
4-[(2-methylcyclopropyl)amino]quinoline-3-carbothioamide
CID 62410326
1-[4-(3-aminopropylamino)quinolin-3-yl]-2,2,2-trifluoroethanone;hydrochloride
CID 73424883
4-(dimethylamino)quinoline-3-carbothioamide
CID 43669612
4-(3-bromoanilino)quinoline-3-carbothioamide
CID 43669593

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,3,3-tetrafluoropropylamino)quinoline-3-carbothioamide?
The IUPAC name of 4-(2,2,3,3-tetrafluoropropylamino)quinoline-3-carbothioamide (CID 106292946) is 4-(2,2,3,3-tetrafluoropropylamino)quinoline-3-carbothioamide.
What is the SMILES notation for 4-(2,2,3,3-tetrafluoropropylamino)quinoline-3-carbothioamide?
The canonical SMILES for 4-(2,2,3,3-tetrafluoropropylamino)quinoline-3-carbothioamide is NC(=S)c1cnc2ccccc2c1NCC(F)(F)C(F)F.
What is the InChIKey of 4-(2,2,3,3-tetrafluoropropylamino)quinoline-3-carbothioamide?
The InChIKey is GYXNOLHFORFGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4N3S/c14-12(15)13(16,17)6-20-10-7-3-1-2-4-9(7)19-5-8(10)11(18)21/h1-5,12H,6H2,(H2,18,21)(H,19,20).
What are the key properties of 4-(2,2,3,3-tetrafluoropropylamino)quinoline-3-carbothioamide?
4-(2,2,3,3-tetrafluoropropylamino)quinoline-3-carbothioamide has a molecular weight of 317.31 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,3,3-tetrafluoropropylamino)quinoline-3-carbothioamide is sourced from PubChem (CID 106292946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).