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

C23H22F3N3O3S — CID 25174026

IUPAC5-(furan-3-yl)-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]pyridine-3-carboxamide
SMILESCCCCCOc1ccc(NC(=S)NC(=O)c2cncc(-c3ccoc3)c2)cc1C(F)(F)F
InChIInChI=1S/C23H22F3N3O3S/c1-2-3-4-8-32-20-6-5-18(11-19(20)23(24,25)26)28-22(33)29-21(30)17-10-16(12-27-13-17)15-7-9-31-14-15/h5-7,9-14H,2-4,8H2,1H3,(H2,28,29,30,33)
InChIKeyYZAFAHCKCRNIND-UHFFFAOYSA-N
MW477.51 g/mol
LogP6.06
Rot. Bonds8

About 5-(furan-3-yl)-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]pyridine-3-carboxamide

5-(furan-3-yl)-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]pyridine-3-carboxamide (PubChem CID 25174026) has the molecular formula C23H22F3N3O3S and a molecular weight of 477.51 g/mol. Its IUPAC name is 5-(furan-3-yl)-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(furan-3-yl)-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]pyridine-3-carboxamide
PubChem CID25174026
Molecular FormulaC23H22F3N3O3S
Molecular Weight477.51 g/mol
Exact Mass477.13
IUPAC Name5-(furan-3-yl)-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]pyridine-3-carboxamide
SMILESCCCCCOc1ccc(NC(=S)NC(=O)c2cncc(-c3ccoc3)c2)cc1C(F)(F)F
InChIInChI=1S/C23H22F3N3O3S/c1-2-3-4-8-32-20-6-5-18(11-19(20)23(24,25)26)28-22(33)29-21(30)17-10-16(12-27-13-17)15-7-9-31-14-15/h5-7,9-14H,2-4,8H2,1H3,(H2,28,29,30,33)
InChIKeyYZAFAHCKCRNIND-UHFFFAOYSA-N
XLogP6.06
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.51
LogP ≤ 56.06
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

N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide
CID 162551128
3-(furan-3-yl)-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2H-pyridine-3-carboxamide
CID 87447176
1-methyl-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]piperidine-3-carboxamide
CID 59700816
N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 11654951
4-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43887334
3-bromo-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17204765
N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]furo[3,2-c]pyridine-2-carboxamide
CID 11223346
3-bromo-N-[(4-butoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959876
3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959881
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
3-bromo-4-propoxy-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17197836
3-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43878275

Frequently Asked Questions

What is the IUPAC name of 5-(furan-3-yl)-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]pyridine-3-carboxamide?
The IUPAC name of 5-(furan-3-yl)-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]pyridine-3-carboxamide (CID 25174026) is 5-(furan-3-yl)-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-(furan-3-yl)-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]pyridine-3-carboxamide?
The canonical SMILES for 5-(furan-3-yl)-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]pyridine-3-carboxamide is CCCCCOc1ccc(NC(=S)NC(=O)c2cncc(-c3ccoc3)c2)cc1C(F)(F)F.
What is the InChIKey of 5-(furan-3-yl)-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]pyridine-3-carboxamide?
The InChIKey is YZAFAHCKCRNIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3S/c1-2-3-4-8-32-20-6-5-18(11-19(20)23(24,25)26)28-22(33)29-21(30)17-10-16(12-27-13-17)15-7-9-31-14-15/h5-7,9-14H,2-4,8H2,1H3,(H2,28,29,30,33).
What are the key properties of 5-(furan-3-yl)-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]pyridine-3-carboxamide?
5-(furan-3-yl)-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]pyridine-3-carboxamide has a molecular weight of 477.51 g/mol, XLogP of 6.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-3-yl)-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]pyridine-3-carboxamide is sourced from PubChem (CID 25174026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).