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

C22H19ClFN3OS — CID 5272225

IUPACN-[4-[1-(4-chlorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide
SMILESCC(NC(=S)Nc1ccc(NC(=O)c2ccccc2F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H19ClFN3OS/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)
InChIKeySUWGJAQKGMMPAP-UHFFFAOYSA-N
MW427.93 g/mol
LogP5.78
Rot. Bonds5

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

N-[4-[1-(4-chlorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide (PubChem CID 5272225) has the molecular formula C22H19ClFN3OS and a molecular weight of 427.93 g/mol. Its IUPAC name is N-[4-[1-(4-chlorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[1-(4-chlorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide
PubChem CID5272225
Molecular FormulaC22H19ClFN3OS
Molecular Weight427.93 g/mol
Exact Mass427.09
IUPAC NameN-[4-[1-(4-chlorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide
SMILESCC(NC(=S)Nc1ccc(NC(=O)c2ccccc2F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H19ClFN3OS/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)
InChIKeySUWGJAQKGMMPAP-UHFFFAOYSA-N
XLogP5.78
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.93
LogP ≤ 55.78
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 N-[4-[1-(4-chlorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide?
The IUPAC name of N-[4-[1-(4-chlorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide (CID 5272225) is N-[4-[1-(4-chlorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-[1-(4-chlorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide?
The canonical SMILES for N-[4-[1-(4-chlorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide is CC(NC(=S)Nc1ccc(NC(=O)c2ccccc2F)cc1)c1ccc(Cl)cc1.
What is the InChIKey of N-[4-[1-(4-chlorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide?
The InChIKey is SUWGJAQKGMMPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3OS/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 N-[4-[1-(4-chlorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide?
N-[4-[1-(4-chlorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide has a molecular weight of 427.93 g/mol, XLogP of 5.78, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(4-chlorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide is sourced from PubChem (CID 5272225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).