2-fluoro-4-(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzenecarbothioamide

C15H18FN3OS — CID 115368513

IUPAC2-fluoro-4-(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCC3NC(=O)CCC3C2)cc1F
InChIInChI=1S/C15H18FN3OS/c16-12-7-10(2-3-11(12)15(17)21)19-6-5-13-9(8-19)1-4-14(20)18-13/h2-3,7,9,13H,1,4-6,8H2,(H2,17,21)(H,18,20)
InChIKeyUKVPDKAUTKQXLV-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.56
Rot. Bonds2

About 2-fluoro-4-(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzenecarbothioamide

2-fluoro-4-(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzenecarbothioamide (PubChem CID 115368513) has the molecular formula C15H18FN3OS and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-fluoro-4-(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-4-(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzenecarbothioamide
PubChem CID115368513
Molecular FormulaC15H18FN3OS
Molecular Weight307.39 g/mol
Exact Mass307.12
IUPAC Name2-fluoro-4-(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCC3NC(=O)CCC3C2)cc1F
InChIInChI=1S/C15H18FN3OS/c16-12-7-10(2-3-11(12)15(17)21)19-6-5-13-9(8-19)1-4-14(20)18-13/h2-3,7,9,13H,1,4-6,8H2,(H2,17,21)(H,18,20)
InChIKeyUKVPDKAUTKQXLV-UHFFFAOYSA-N
XLogP1.56
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-fluoro-4-(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzenecarbothioamide?
The IUPAC name of 2-fluoro-4-(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzenecarbothioamide (CID 115368513) is 2-fluoro-4-(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-4-(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzenecarbothioamide?
The canonical SMILES for 2-fluoro-4-(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzenecarbothioamide is NC(=S)c1ccc(N2CCC3NC(=O)CCC3C2)cc1F.
What is the InChIKey of 2-fluoro-4-(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzenecarbothioamide?
The InChIKey is UKVPDKAUTKQXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3OS/c16-12-7-10(2-3-11(12)15(17)21)19-6-5-13-9(8-19)1-4-14(20)18-13/h2-3,7,9,13H,1,4-6,8H2,(H2,17,21)(H,18,20).
What are the key properties of 2-fluoro-4-(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzenecarbothioamide?
2-fluoro-4-(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzenecarbothioamide has a molecular weight of 307.39 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzenecarbothioamide is sourced from PubChem (CID 115368513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).