4-(3,4-dihydro-2H-quinolin-1-yl)-2,3-difluorobenzenecarbothioamide

C16H14F2N2S — CID 107934465

IUPAC4-(3,4-dihydro-2H-quinolin-1-yl)-2,3-difluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCCc3ccccc32)c(F)c1F
InChIInChI=1S/C16H14F2N2S/c17-14-11(16(19)21)7-8-13(15(14)18)20-9-3-5-10-4-1-2-6-12(10)20/h1-2,4,6-8H,3,5,9H2,(H2,19,21)
InChIKeyQFAYAUBXPZTTTF-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.68
Rot. Bonds2

About 4-(3,4-dihydro-2H-quinolin-1-yl)-2,3-difluorobenzenecarbothioamide

4-(3,4-dihydro-2H-quinolin-1-yl)-2,3-difluorobenzenecarbothioamide (PubChem CID 107934465) has the molecular formula C16H14F2N2S and a molecular weight of 304.37 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-quinolin-1-yl)-2,3-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-quinolin-1-yl)-2,3-difluorobenzenecarbothioamide
PubChem CID107934465
Molecular FormulaC16H14F2N2S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name4-(3,4-dihydro-2H-quinolin-1-yl)-2,3-difluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCCc3ccccc32)c(F)c1F
InChIInChI=1S/C16H14F2N2S/c17-14-11(16(19)21)7-8-13(15(14)18)20-9-3-5-10-4-1-2-6-12(10)20/h1-2,4,6-8H,3,5,9H2,(H2,19,21)
InChIKeyQFAYAUBXPZTTTF-UHFFFAOYSA-N
XLogP3.68
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzenecarbothioamide
CID 114903311
4-(2,3-dihydroindol-1-yl)-3-fluorobenzenecarbothioamide
CID 43657805
2-fluoro-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide
CID 115367867
2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-fluorobenzenecarbothioamide
CID 63293058
2-(2,3-dihydroindol-1-yl)-4-methoxybenzenecarbothioamide
CID 81306234
2,3-difluoro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide
CID 107934597
3-amino-4-(3,4-dihydro-2H-quinolin-1-yl)benzoic acid
CID 60989495
5-(3,4-dihydro-2H-quinolin-1-yl)-1,3-dimethylpyrazole-4-carbothioamide
CID 63757894
1-[4-(3,4-dihydro-2H-quinolin-1-yl)-3-fluorophenyl]ethanone
CID 29275006
3-(2,3-dihydroindol-1-yl)pyridazine-4-carbothioamide
CID 80511988
4-chloro-6-(3,4-dihydro-2H-quinolin-1-yl)-5-fluorobenzene-1,3-diamine
CID 103552452
1-(4-carbamothioyl-2,3-difluorophenyl)pyrrolidine-2-carboxamide
CID 107934486

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-quinolin-1-yl)-2,3-difluorobenzenecarbothioamide?
The IUPAC name of 4-(3,4-dihydro-2H-quinolin-1-yl)-2,3-difluorobenzenecarbothioamide (CID 107934465) is 4-(3,4-dihydro-2H-quinolin-1-yl)-2,3-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-(3,4-dihydro-2H-quinolin-1-yl)-2,3-difluorobenzenecarbothioamide?
The canonical SMILES for 4-(3,4-dihydro-2H-quinolin-1-yl)-2,3-difluorobenzenecarbothioamide is NC(=S)c1ccc(N2CCCc3ccccc32)c(F)c1F.
What is the InChIKey of 4-(3,4-dihydro-2H-quinolin-1-yl)-2,3-difluorobenzenecarbothioamide?
The InChIKey is QFAYAUBXPZTTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2S/c17-14-11(16(19)21)7-8-13(15(14)18)20-9-3-5-10-4-1-2-6-12(10)20/h1-2,4,6-8H,3,5,9H2,(H2,19,21).
What are the key properties of 4-(3,4-dihydro-2H-quinolin-1-yl)-2,3-difluorobenzenecarbothioamide?
4-(3,4-dihydro-2H-quinolin-1-yl)-2,3-difluorobenzenecarbothioamide has a molecular weight of 304.37 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-quinolin-1-yl)-2,3-difluorobenzenecarbothioamide is sourced from PubChem (CID 107934465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).