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

C23H19FN4OS — CID 5272227

IUPACN-[4-[1-(4-cyanophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide
SMILESCC(NC(=S)Nc1ccc(NC(=O)c2ccccc2F)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C23H19FN4OS/c1-15(17-8-6-16(14-25)7-9-17)26-23(30)28-19-12-10-18(11-13-19)27-22(29)20-4-2-3-5-21(20)24/h2-13,15H,1H3,(H,27,29)(H2,26,28,30)
InChIKeyQHEYRSYAQFNEQH-UHFFFAOYSA-N
MW418.50 g/mol
LogP5.00
Rot. Bonds5

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

N-[4-[1-(4-cyanophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide (PubChem CID 5272227) has the molecular formula C23H19FN4OS and a molecular weight of 418.50 g/mol. Its IUPAC name is N-[4-[1-(4-cyanophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[1-(4-cyanophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide
PubChem CID5272227
Molecular FormulaC23H19FN4OS
Molecular Weight418.50 g/mol
Exact Mass418.13
IUPAC NameN-[4-[1-(4-cyanophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide
SMILESCC(NC(=S)Nc1ccc(NC(=O)c2ccccc2F)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C23H19FN4OS/c1-15(17-8-6-16(14-25)7-9-17)26-23(30)28-19-12-10-18(11-13-19)27-22(29)20-4-2-3-5-21(20)24/h2-13,15H,1H3,(H,27,29)(H2,26,28,30)
InChIKeyQHEYRSYAQFNEQH-UHFFFAOYSA-N
XLogP5.00
TPSA76.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 55.00
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-(4-cyanophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide?
The IUPAC name of N-[4-[1-(4-cyanophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide (CID 5272227) is N-[4-[1-(4-cyanophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-[1-(4-cyanophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide?
The canonical SMILES for N-[4-[1-(4-cyanophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide is CC(NC(=S)Nc1ccc(NC(=O)c2ccccc2F)cc1)c1ccc(C#N)cc1.
What is the InChIKey of N-[4-[1-(4-cyanophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide?
The InChIKey is QHEYRSYAQFNEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4OS/c1-15(17-8-6-16(14-25)7-9-17)26-23(30)28-19-12-10-18(11-13-19)27-22(29)20-4-2-3-5-21(20)24/h2-13,15H,1H3,(H,27,29)(H2,26,28,30).
What are the key properties of N-[4-[1-(4-cyanophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide?
N-[4-[1-(4-cyanophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide has a molecular weight of 418.50 g/mol, XLogP of 5.00, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(4-cyanophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide is sourced from PubChem (CID 5272227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).