N-[2,6-dibromo-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide

C22H17Br2F2N3OS — CID 5272233

IUPACN-[2,6-dibromo-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide
SMILESCC(NC(=S)Nc1cc(Br)c(NC(=O)c2ccccc2F)c(Br)c1)c1ccc(F)cc1
InChIInChI=1S/C22H17Br2F2N3OS/c1-12(13-6-8-14(25)9-7-13)27-22(31)28-15-10-17(23)20(18(24)11-15)29-21(30)16-4-2-3-5-19(16)26/h2-12H,1H3,(H,29,30)(H2,27,28,31)
InChIKeyINJAODVGTHETNS-UHFFFAOYSA-N
MW569.27 g/mol
LogP6.79
Rot. Bonds5

About N-[2,6-dibromo-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide

N-[2,6-dibromo-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide (PubChem CID 5272233) has the molecular formula C22H17Br2F2N3OS and a molecular weight of 569.27 g/mol. Its IUPAC name is N-[2,6-dibromo-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2,6-dibromo-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide
PubChem CID5272233
Molecular FormulaC22H17Br2F2N3OS
Molecular Weight569.27 g/mol
Exact Mass566.94
IUPAC NameN-[2,6-dibromo-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide
SMILESCC(NC(=S)Nc1cc(Br)c(NC(=O)c2ccccc2F)c(Br)c1)c1ccc(F)cc1
InChIInChI=1S/C22H17Br2F2N3OS/c1-12(13-6-8-14(25)9-7-13)27-22(31)28-15-10-17(23)20(18(24)11-15)29-21(30)16-4-2-3-5-19(16)26/h2-12H,1H3,(H,29,30)(H2,27,28,31)
InChIKeyINJAODVGTHETNS-UHFFFAOYSA-N
XLogP6.79
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.27
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]benzamide
CID 5271138
2-fluoro-N-[4-[[(1R)-1-phenylethyl]carbamothioylamino]phenyl]benzamide
CID 5272222
N-[4-[[(1R)-1-(4-bromophenyl)ethyl]carbamothioylamino]phenyl]-2-fluoro-benzamide
CID 5272224
N-[4-[1-(4-bromophenyl)ethylcarbamothioylamino]phenyl]-2-fluoro-benzamide
CID 5272226
2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-(trifluoromethyl)phenyl]benzamide
CID 5272232
2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-methyl-phenyl]benzamide
CID 5272236
2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-3-methyl-phenyl]benzamide
CID 5272239
2-fluoro-N-[4-(1-phenylethylcarbamothioylamino)phenyl]benzamide
CID 5272218
N-[4-(benzylcarbamothioylamino)phenyl]-2-fluoro-benzamide
CID 5272217
2-fluoro-N-[4-[1-(4-fluorophenyl)propylcarbamothioylamino]phenyl]benzamide
CID 5272220
2-fluoro-N-[4-[[(1S)-1-phenylethyl]carbamothioylamino]phenyl]benzamide
CID 5272221
N-[4-[[(1S)-1-(4-bromophenyl)ethyl]carbamothioylamino]phenyl]-2-fluoro-benzamide
CID 5272223

Frequently Asked Questions

What is the IUPAC name of N-[2,6-dibromo-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide?
The IUPAC name of N-[2,6-dibromo-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide (CID 5272233) is N-[2,6-dibromo-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[2,6-dibromo-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide?
The canonical SMILES for N-[2,6-dibromo-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide is CC(NC(=S)Nc1cc(Br)c(NC(=O)c2ccccc2F)c(Br)c1)c1ccc(F)cc1.
What is the InChIKey of N-[2,6-dibromo-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide?
The InChIKey is INJAODVGTHETNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Br2F2N3OS/c1-12(13-6-8-14(25)9-7-13)27-22(31)28-15-10-17(23)20(18(24)11-15)29-21(30)16-4-2-3-5-19(16)26/h2-12H,1H3,(H,29,30)(H2,27,28,31).
What are the key properties of N-[2,6-dibromo-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide?
N-[2,6-dibromo-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide has a molecular weight of 569.27 g/mol, XLogP of 6.79, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-dibromo-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide is sourced from PubChem (CID 5272233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).