1-[[4-[(2-fluorobenzoyl)amino]phenyl]carbamothioylamino]-2-phenylethanesulfonic acid

C22H20FN3O4S2 — CID 141023446

IUPAC1-[[4-[(2-fluorobenzoyl)amino]phenyl]carbamothioylamino]-2-phenylethanesulfonic acid
SMILESO=C(Nc1ccc(NC(=S)NC(Cc2ccccc2)S(=O)(=O)O)cc1)c1ccccc1F
InChIInChI=1S/C22H20FN3O4S2/c23-19-9-5-4-8-18(19)21(27)24-16-10-12-17(13-11-16)25-22(31)26-20(32(28,29)30)14-15-6-2-1-3-7-15/h1-13,20H,14H2,(H,24,27)(H2,25,26,31)(H,28,29,30)
InChIKeyIYJKTXRWIUEBLH-UHFFFAOYSA-N
MW473.55 g/mol
LogP3.82
Rot. Bonds7

About 1-[[4-[(2-fluorobenzoyl)amino]phenyl]carbamothioylamino]-2-phenylethanesulfonic acid

1-[[4-[(2-fluorobenzoyl)amino]phenyl]carbamothioylamino]-2-phenylethanesulfonic acid (PubChem CID 141023446) has the molecular formula C22H20FN3O4S2 and a molecular weight of 473.55 g/mol. Its IUPAC name is 1-[[4-[(2-fluorobenzoyl)amino]phenyl]carbamothioylamino]-2-phenylethanesulfonic acid.

Molecular Properties

Compound Name1-[[4-[(2-fluorobenzoyl)amino]phenyl]carbamothioylamino]-2-phenylethanesulfonic acid
PubChem CID141023446
Molecular FormulaC22H20FN3O4S2
Molecular Weight473.55 g/mol
Exact Mass473.09
IUPAC Name1-[[4-[(2-fluorobenzoyl)amino]phenyl]carbamothioylamino]-2-phenylethanesulfonic acid
SMILESO=C(Nc1ccc(NC(=S)NC(Cc2ccccc2)S(=O)(=O)O)cc1)c1ccccc1F
InChIInChI=1S/C22H20FN3O4S2/c23-19-9-5-4-8-18(19)21(27)24-16-10-12-17(13-11-16)25-22(31)26-20(32(28,29)30)14-15-6-2-1-3-7-15/h1-13,20H,14H2,(H,24,27)(H2,25,26,31)(H,28,29,30)
InChIKeyIYJKTXRWIUEBLH-UHFFFAOYSA-N
XLogP3.82
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(3-chlorophenyl)methylcarbamothioylamino]phenyl]-2-fluorobenzamide
CID 15955540
2-fluoro-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4950344
N-[4-[1-(4-cyanophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide
CID 5272227
2-fluoro-N-(4-propylphenyl)benzamide
CID 8803034
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-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)phenyl]-2-fluorobenzamide
CID 15955548
2-fluoro-N-(1-phenylbutan-2-yl)benzamide
CID 2973548
(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-fluorobenzenecarbothioyl)amino]propanoic acid
CID 12042605
2-fluoro-N-[(4-propan-2-ylphenyl)carbamothioyl]benzamide
CID 833904
2-fluoro-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 1298874
2-fluoro-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 4958343

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(2-fluorobenzoyl)amino]phenyl]carbamothioylamino]-2-phenylethanesulfonic acid?
The IUPAC name of 1-[[4-[(2-fluorobenzoyl)amino]phenyl]carbamothioylamino]-2-phenylethanesulfonic acid (CID 141023446) is 1-[[4-[(2-fluorobenzoyl)amino]phenyl]carbamothioylamino]-2-phenylethanesulfonic acid.
What is the SMILES notation for 1-[[4-[(2-fluorobenzoyl)amino]phenyl]carbamothioylamino]-2-phenylethanesulfonic acid?
The canonical SMILES for 1-[[4-[(2-fluorobenzoyl)amino]phenyl]carbamothioylamino]-2-phenylethanesulfonic acid is O=C(Nc1ccc(NC(=S)NC(Cc2ccccc2)S(=O)(=O)O)cc1)c1ccccc1F.
What is the InChIKey of 1-[[4-[(2-fluorobenzoyl)amino]phenyl]carbamothioylamino]-2-phenylethanesulfonic acid?
The InChIKey is IYJKTXRWIUEBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O4S2/c23-19-9-5-4-8-18(19)21(27)24-16-10-12-17(13-11-16)25-22(31)26-20(32(28,29)30)14-15-6-2-1-3-7-15/h1-13,20H,14H2,(H,24,27)(H2,25,26,31)(H,28,29,30).
What are the key properties of 1-[[4-[(2-fluorobenzoyl)amino]phenyl]carbamothioylamino]-2-phenylethanesulfonic acid?
1-[[4-[(2-fluorobenzoyl)amino]phenyl]carbamothioylamino]-2-phenylethanesulfonic acid has a molecular weight of 473.55 g/mol, XLogP of 3.82, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(2-fluorobenzoyl)amino]phenyl]carbamothioylamino]-2-phenylethanesulfonic acid is sourced from PubChem (CID 141023446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).