2-fluoro-N-[4-(1-phenylethylcarbamothioylamino)phenyl]benzamide

C22H20FN3OS — CID 5272218

IUPAC2-fluoro-N-[4-(1-phenylethylcarbamothioylamino)phenyl]benzamide
SMILESCC(NC(=S)Nc1ccc(NC(=O)c2ccccc2F)cc1)c1ccccc1
InChIInChI=1S/C22H20FN3OS/c1-15(16-7-3-2-4-8-16)24-22(28)26-18-13-11-17(12-14-18)25-21(27)19-9-5-6-10-20(19)23/h2-15H,1H3,(H,25,27)(H2,24,26,28)
InChIKeyCJHCDXCWGMOBKJ-UHFFFAOYSA-N
MW393.49 g/mol
LogP5.13
Rot. Bonds5

About 2-fluoro-N-[4-(1-phenylethylcarbamothioylamino)phenyl]benzamide

2-fluoro-N-[4-(1-phenylethylcarbamothioylamino)phenyl]benzamide (PubChem CID 5272218) has the molecular formula C22H20FN3OS and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-fluoro-N-[4-(1-phenylethylcarbamothioylamino)phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[4-(1-phenylethylcarbamothioylamino)phenyl]benzamide
PubChem CID5272218
Molecular FormulaC22H20FN3OS
Molecular Weight393.49 g/mol
Exact Mass393.13
IUPAC Name2-fluoro-N-[4-(1-phenylethylcarbamothioylamino)phenyl]benzamide
SMILESCC(NC(=S)Nc1ccc(NC(=O)c2ccccc2F)cc1)c1ccccc1
InChIInChI=1S/C22H20FN3OS/c1-15(16-7-3-2-4-8-16)24-22(28)26-18-13-11-17(12-14-18)25-21(27)19-9-5-6-10-20(19)23/h2-15H,1H3,(H,25,27)(H2,24,26,28)
InChIKeyCJHCDXCWGMOBKJ-UHFFFAOYSA-N
XLogP5.13
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 2-fluoro-N-[4-(1-phenylethylcarbamothioylamino)phenyl]benzamide?
The IUPAC name of 2-fluoro-N-[4-(1-phenylethylcarbamothioylamino)phenyl]benzamide (CID 5272218) is 2-fluoro-N-[4-(1-phenylethylcarbamothioylamino)phenyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[4-(1-phenylethylcarbamothioylamino)phenyl]benzamide?
The canonical SMILES for 2-fluoro-N-[4-(1-phenylethylcarbamothioylamino)phenyl]benzamide is CC(NC(=S)Nc1ccc(NC(=O)c2ccccc2F)cc1)c1ccccc1.
What is the InChIKey of 2-fluoro-N-[4-(1-phenylethylcarbamothioylamino)phenyl]benzamide?
The InChIKey is CJHCDXCWGMOBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3OS/c1-15(16-7-3-2-4-8-16)24-22(28)26-18-13-11-17(12-14-18)25-21(27)19-9-5-6-10-20(19)23/h2-15H,1H3,(H,25,27)(H2,24,26,28).
What are the key properties of 2-fluoro-N-[4-(1-phenylethylcarbamothioylamino)phenyl]benzamide?
2-fluoro-N-[4-(1-phenylethylcarbamothioylamino)phenyl]benzamide has a molecular weight of 393.49 g/mol, XLogP of 5.13, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-(1-phenylethylcarbamothioylamino)phenyl]benzamide is sourced from PubChem (CID 5272218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).