4-(7-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)butanethioamide

C13H15FN2OS — CID 43243934

IUPAC4-(7-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)butanethioamide
SMILESNC(=S)CCCN1C(=O)CCc2ccc(F)cc21
InChIInChI=1S/C13H15FN2OS/c14-10-5-3-9-4-6-13(17)16(11(9)8-10)7-1-2-12(15)18/h3,5,8H,1-2,4,6-7H2,(H2,15,18)
InChIKeyLKXAAIFXMQHAQB-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.17
Rot. Bonds4

About 4-(7-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)butanethioamide

4-(7-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)butanethioamide (PubChem CID 43243934) has the molecular formula C13H15FN2OS and a molecular weight of 266.34 g/mol. Its IUPAC name is 4-(7-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)butanethioamide.

Molecular Properties

Compound Name4-(7-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)butanethioamide
PubChem CID43243934
Molecular FormulaC13H15FN2OS
Molecular Weight266.34 g/mol
Exact Mass266.09
IUPAC Name4-(7-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)butanethioamide
SMILESNC(=S)CCCN1C(=O)CCc2ccc(F)cc21
InChIInChI=1S/C13H15FN2OS/c14-10-5-3-9-4-6-13(17)16(11(9)8-10)7-1-2-12(15)18/h3,5,8H,1-2,4,6-7H2,(H2,15,18)
InChIKeyLKXAAIFXMQHAQB-UHFFFAOYSA-N
XLogP2.17
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(7-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)butanethioamide?
The IUPAC name of 4-(7-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)butanethioamide (CID 43243934) is 4-(7-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)butanethioamide.
What is the SMILES notation for 4-(7-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)butanethioamide?
The canonical SMILES for 4-(7-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)butanethioamide is NC(=S)CCCN1C(=O)CCc2ccc(F)cc21.
What is the InChIKey of 4-(7-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)butanethioamide?
The InChIKey is LKXAAIFXMQHAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2OS/c14-10-5-3-9-4-6-13(17)16(11(9)8-10)7-1-2-12(15)18/h3,5,8H,1-2,4,6-7H2,(H2,15,18).
What are the key properties of 4-(7-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)butanethioamide?
4-(7-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)butanethioamide has a molecular weight of 266.34 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)butanethioamide is sourced from PubChem (CID 43243934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).