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

C24H20FN3O2S — CID 15955718

IUPACN-[4-[2-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide
SMILESO=C(Nc1ccc(NC(=S)NCCc2cc3ccccc3o2)cc1)c1ccccc1F
InChIInChI=1S/C24H20FN3O2S/c25-21-7-3-2-6-20(21)23(29)27-17-9-11-18(12-10-17)28-24(31)26-14-13-19-15-16-5-1-4-8-22(16)30-19/h1-12,15H,13-14H2,(H,27,29)(H2,26,28,31)
InChIKeyFBOCPBSEVJRVHE-UHFFFAOYSA-N
MW433.51 g/mol
LogP5.35
Rot. Bonds6

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

N-[4-[2-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide (PubChem CID 15955718) has the molecular formula C24H20FN3O2S and a molecular weight of 433.51 g/mol. Its IUPAC name is N-[4-[2-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[2-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide
PubChem CID15955718
Molecular FormulaC24H20FN3O2S
Molecular Weight433.51 g/mol
Exact Mass433.13
IUPAC NameN-[4-[2-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide
SMILESO=C(Nc1ccc(NC(=S)NCCc2cc3ccccc3o2)cc1)c1ccccc1F
InChIInChI=1S/C24H20FN3O2S/c25-21-7-3-2-6-20(21)23(29)27-17-9-11-18(12-10-17)28-24(31)26-14-13-19-15-16-5-1-4-8-22(16)30-19/h1-12,15H,13-14H2,(H,27,29)(H2,26,28,31)
InChIKeyFBOCPBSEVJRVHE-UHFFFAOYSA-N
XLogP5.35
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]isoquinoline-1-carboxamide
CID 57057579
N-[3-(1-benzofuran-2-yl)propyl]-2,6-difluorobenzamide
CID 121020588
N-[4-[(3-chlorophenyl)methylcarbamothioylamino]phenyl]-2-fluorobenzamide
CID 15955540
N-[4-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)phenyl]-2-fluorobenzamide
CID 15955548
N-[4-(naphthalene-1-carbonylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide
CID 17109692
N-(1-benzofuran-2-ylmethyl)-2-fluoro-N-methylbenzamide
CID 110732902
2-fluoro-N-(4-propylphenyl)benzamide
CID 8803034
N-[[4-(diethylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1016545
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 3718880
N-[4-[(3-carbamoylphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide
CID 15955740
N-[4-[[3-chloro-4-(methanesulfonamido)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide
CID 15955499
N-[4-(2-hydroxyethyl)phenyl]-2-oxochromene-3-carboxamide
CID 23658676

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide?
The IUPAC name of N-[4-[2-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide (CID 15955718) is N-[4-[2-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-[2-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide?
The canonical SMILES for N-[4-[2-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide is O=C(Nc1ccc(NC(=S)NCCc2cc3ccccc3o2)cc1)c1ccccc1F.
What is the InChIKey of N-[4-[2-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide?
The InChIKey is FBOCPBSEVJRVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O2S/c25-21-7-3-2-6-20(21)23(29)27-17-9-11-18(12-10-17)28-24(31)26-14-13-19-15-16-5-1-4-8-22(16)30-19/h1-12,15H,13-14H2,(H,27,29)(H2,26,28,31).
What are the key properties of N-[4-[2-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide?
N-[4-[2-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide has a molecular weight of 433.51 g/mol, XLogP of 5.35, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide is sourced from PubChem (CID 15955718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).