N-[4-[1-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide

C24H20FN3O2S — CID 5272228

IUPACN-[4-[1-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide
SMILESCC(NC(=S)Nc1ccc(NC(=O)c2ccccc2F)cc1)c1cc2ccccc2o1
InChIInChI=1S/C24H20FN3O2S/c1-15(22-14-16-6-2-5-9-21(16)30-22)26-24(31)28-18-12-10-17(11-13-18)27-23(29)19-7-3-4-8-20(19)25/h2-15H,1H3,(H,27,29)(H2,26,28,31)
InChIKeyNNWURAXVOOSEGP-UHFFFAOYSA-N
MW433.51 g/mol
LogP5.87
Rot. Bonds5

About N-[4-[1-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide

N-[4-[1-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide (PubChem CID 5272228) has the molecular formula C24H20FN3O2S and a molecular weight of 433.51 g/mol. Its IUPAC name is N-[4-[1-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[1-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide
PubChem CID5272228
Molecular FormulaC24H20FN3O2S
Molecular Weight433.51 g/mol
Exact Mass433.13
IUPAC NameN-[4-[1-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide
SMILESCC(NC(=S)Nc1ccc(NC(=O)c2ccccc2F)cc1)c1cc2ccccc2o1
InChIInChI=1S/C24H20FN3O2S/c1-15(22-14-16-6-2-5-9-21(16)30-22)26-24(31)28-18-12-10-17(11-13-18)27-23(29)19-7-3-4-8-20(19)25/h2-15H,1H3,(H,27,29)(H2,26,28,31)
InChIKeyNNWURAXVOOSEGP-UHFFFAOYSA-N
XLogP5.87
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 55.87
H-Bond Donors ≤ 53
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 N-[4-[1-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide?
The IUPAC name of N-[4-[1-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide (CID 5272228) is N-[4-[1-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-[1-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide?
The canonical SMILES for N-[4-[1-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide is CC(NC(=S)Nc1ccc(NC(=O)c2ccccc2F)cc1)c1cc2ccccc2o1.
What is the InChIKey of N-[4-[1-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide?
The InChIKey is NNWURAXVOOSEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O2S/c1-15(22-14-16-6-2-5-9-21(16)30-22)26-24(31)28-18-12-10-17(11-13-18)27-23(29)19-7-3-4-8-20(19)25/h2-15H,1H3,(H,27,29)(H2,26,28,31).
What are the key properties of N-[4-[1-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide?
N-[4-[1-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide has a molecular weight of 433.51 g/mol, XLogP of 5.87, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide is sourced from PubChem (CID 5272228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).