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

C22H19F2N3OS — CID 5271138

IUPAC2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]benzamide
SMILESCC(NC(=S)Nc1ccc(NC(=O)c2ccccc2F)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H19F2N3OS/c1-14(15-6-8-16(23)9-7-15)25-22(29)27-18-12-10-17(11-13-18)26-21(28)19-4-2-3-5-20(19)24/h2-14H,1H3,(H,26,28)(H2,25,27,29)
InChIKeyIVSFAYVOGHVSMI-UHFFFAOYSA-N
MW411.48 g/mol
LogP5.26
Rot. Bonds5

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

2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]benzamide (PubChem CID 5271138) has the molecular formula C22H19F2N3OS and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]benzamide
PubChem CID5271138
Molecular FormulaC22H19F2N3OS
Molecular Weight411.48 g/mol
Exact Mass411.12
IUPAC Name2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]benzamide
SMILESCC(NC(=S)Nc1ccc(NC(=O)c2ccccc2F)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H19F2N3OS/c1-14(15-6-8-16(23)9-7-15)25-22(29)27-18-12-10-17(11-13-18)26-21(28)19-4-2-3-5-20(19)24/h2-14H,1H3,(H,26,28)(H2,25,27,29)
InChIKeyIVSFAYVOGHVSMI-UHFFFAOYSA-N
XLogP5.26
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.48
LogP ≤ 55.26
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-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]benzamide?
The IUPAC name of 2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]benzamide (CID 5271138) is 2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]benzamide?
The canonical SMILES for 2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]benzamide is CC(NC(=S)Nc1ccc(NC(=O)c2ccccc2F)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]benzamide?
The InChIKey is IVSFAYVOGHVSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3OS/c1-14(15-6-8-16(23)9-7-15)25-22(29)27-18-12-10-17(11-13-18)26-21(28)19-4-2-3-5-20(19)24/h2-14H,1H3,(H,26,28)(H2,25,27,29).
What are the key properties of 2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]benzamide?
2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]benzamide has a molecular weight of 411.48 g/mol, XLogP of 5.26, 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-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]benzamide is sourced from PubChem (CID 5271138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).