3-(furan-3-yl)-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2H-pyridine-3-carboxamide

C23H24F3N3O3S — CID 87447176

IUPAC3-(furan-3-yl)-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2H-pyridine-3-carboxamide
SMILESCCCCCOc1ccc(NC(=S)NC(=O)C2(c3ccoc3)C=CC=NC2)cc1C(F)(F)F
InChIInChI=1S/C23H24F3N3O3S/c1-2-3-4-11-32-19-7-6-17(13-18(19)23(24,25)26)28-21(33)29-20(30)22(9-5-10-27-15-22)16-8-12-31-14-16/h5-10,12-14H,2-4,11,15H2,1H3,(H2,28,29,30,33)
InChIKeyMEIJBWGCVXWWRU-UHFFFAOYSA-N
MW479.52 g/mol
LogP5.26
Rot. Bonds8

About 3-(furan-3-yl)-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2H-pyridine-3-carboxamide

3-(furan-3-yl)-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2H-pyridine-3-carboxamide (PubChem CID 87447176) has the molecular formula C23H24F3N3O3S and a molecular weight of 479.52 g/mol. Its IUPAC name is 3-(furan-3-yl)-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2H-pyridine-3-carboxamide.

Molecular Properties

Compound Name3-(furan-3-yl)-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2H-pyridine-3-carboxamide
PubChem CID87447176
Molecular FormulaC23H24F3N3O3S
Molecular Weight479.52 g/mol
Exact Mass479.15
IUPAC Name3-(furan-3-yl)-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2H-pyridine-3-carboxamide
SMILESCCCCCOc1ccc(NC(=S)NC(=O)C2(c3ccoc3)C=CC=NC2)cc1C(F)(F)F
InChIInChI=1S/C23H24F3N3O3S/c1-2-3-4-11-32-19-7-6-17(13-18(19)23(24,25)26)28-21(33)29-20(30)22(9-5-10-27-15-22)16-8-12-31-14-16/h5-10,12-14H,2-4,11,15H2,1H3,(H2,28,29,30,33)
InChIKeyMEIJBWGCVXWWRU-UHFFFAOYSA-N
XLogP5.26
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.52
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(furan-3-yl)-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]pyridine-3-carboxamide
CID 25174026
1-methyl-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]piperidine-3-carboxamide
CID 59700816
N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide
CID 162551128
N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 11654951
1-[4-octoxy-3-(trifluoromethyl)phenyl]ethanone
CID 59384446
N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-1-methylpiperidine-3-carboxamide
CID 59700830
methyl 3-[4-heptoxy-3-(trifluoromethyl)phenyl]propanoate
CID 143869085
2-(4,6-dimethylpyrimidin-2-yl)-1-[4-pentoxy-3-(trifluoromethyl)phenyl]guanidine
CID 58638829
N-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-4-(4-methylphenyl)oxane-4-carboxamide
CID 100784364
N-[4-ethoxy-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 100750932
N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-1,3-benzoxazole-2-carboxamide
CID 59700775
(2R)-N-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-methyl-2-propoxyheptanamide
CID 100766204

Frequently Asked Questions

What is the IUPAC name of 3-(furan-3-yl)-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2H-pyridine-3-carboxamide?
The IUPAC name of 3-(furan-3-yl)-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2H-pyridine-3-carboxamide (CID 87447176) is 3-(furan-3-yl)-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2H-pyridine-3-carboxamide.
What is the SMILES notation for 3-(furan-3-yl)-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2H-pyridine-3-carboxamide?
The canonical SMILES for 3-(furan-3-yl)-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2H-pyridine-3-carboxamide is CCCCCOc1ccc(NC(=S)NC(=O)C2(c3ccoc3)C=CC=NC2)cc1C(F)(F)F.
What is the InChIKey of 3-(furan-3-yl)-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2H-pyridine-3-carboxamide?
The InChIKey is MEIJBWGCVXWWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O3S/c1-2-3-4-11-32-19-7-6-17(13-18(19)23(24,25)26)28-21(33)29-20(30)22(9-5-10-27-15-22)16-8-12-31-14-16/h5-10,12-14H,2-4,11,15H2,1H3,(H2,28,29,30,33).
What are the key properties of 3-(furan-3-yl)-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2H-pyridine-3-carboxamide?
3-(furan-3-yl)-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2H-pyridine-3-carboxamide has a molecular weight of 479.52 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-3-yl)-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2H-pyridine-3-carboxamide is sourced from PubChem (CID 87447176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).