4-(2-fluoroanilino)quinoline-3-carbothioamide

C16H12FN3S — CID 43669596

IUPAC4-(2-fluoroanilino)quinoline-3-carbothioamide
SMILESNC(=S)c1cnc2ccccc2c1Nc1ccccc1F
InChIInChI=1S/C16H12FN3S/c17-12-6-2-4-8-14(12)20-15-10-5-1-3-7-13(10)19-9-11(15)16(18)21/h1-9H,(H2,18,21)(H,19,20)
InChIKeyWCHDTPGTQVZZOS-UHFFFAOYSA-N
MW297.36 g/mol
LogP3.75
Rot. Bonds3

About 4-(2-fluoroanilino)quinoline-3-carbothioamide

4-(2-fluoroanilino)quinoline-3-carbothioamide (PubChem CID 43669596) has the molecular formula C16H12FN3S and a molecular weight of 297.36 g/mol. Its IUPAC name is 4-(2-fluoroanilino)quinoline-3-carbothioamide.

Molecular Properties

Compound Name4-(2-fluoroanilino)quinoline-3-carbothioamide
PubChem CID43669596
Molecular FormulaC16H12FN3S
Molecular Weight297.36 g/mol
Exact Mass297.07
IUPAC Name4-(2-fluoroanilino)quinoline-3-carbothioamide
SMILESNC(=S)c1cnc2ccccc2c1Nc1ccccc1F
InChIInChI=1S/C16H12FN3S/c17-12-6-2-4-8-14(12)20-15-10-5-1-3-7-13(10)19-9-11(15)16(18)21/h1-9H,(H2,18,21)(H,19,20)
InChIKeyWCHDTPGTQVZZOS-UHFFFAOYSA-N
XLogP3.75
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 53.75
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

4-(4-methylanilino)quinoline-3-carbothioamide
CID 43669603
4-(3-bromoanilino)quinoline-3-carbothioamide
CID 43669593
4-(butan-2-ylamino)quinoline-3-carbothioamide
CID 43669556
4-(cycloheptylamino)quinoline-3-carbothioamide
CID 43669629
4-[(2-methylcyclopropyl)amino]quinoline-3-carbothioamide
CID 62410326
4-(2,2,3,3-tetrafluoropropylamino)quinoline-3-carbothioamide
CID 106292946
4-(2-methylsulfanylethylamino)quinoline-3-carbothioamide
CID 63960019
4-(dimethylamino)quinoline-3-carbothioamide
CID 43669612
7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluoroanilino)quinoline-3-carboxamide
CID 70681167
4-[2-(methanesulfonamido)ethylamino]quinoline-3-carbothioamide
CID 43669673
3-(2-fluoroanilino)pyridazine-4-carbothioamide
CID 80510994
4-anilino-6,7-dimethoxyquinoline-3-carboxamide;4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide;4-(2-fluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide
CID 158844867

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroanilino)quinoline-3-carbothioamide?
The IUPAC name of 4-(2-fluoroanilino)quinoline-3-carbothioamide (CID 43669596) is 4-(2-fluoroanilino)quinoline-3-carbothioamide.
What is the SMILES notation for 4-(2-fluoroanilino)quinoline-3-carbothioamide?
The canonical SMILES for 4-(2-fluoroanilino)quinoline-3-carbothioamide is NC(=S)c1cnc2ccccc2c1Nc1ccccc1F.
What is the InChIKey of 4-(2-fluoroanilino)quinoline-3-carbothioamide?
The InChIKey is WCHDTPGTQVZZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3S/c17-12-6-2-4-8-14(12)20-15-10-5-1-3-7-13(10)19-9-11(15)16(18)21/h1-9H,(H2,18,21)(H,19,20).
What are the key properties of 4-(2-fluoroanilino)quinoline-3-carbothioamide?
4-(2-fluoroanilino)quinoline-3-carbothioamide has a molecular weight of 297.36 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroanilino)quinoline-3-carbothioamide is sourced from PubChem (CID 43669596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).