N-[4-[[(1S)-1-(4-bromophenyl)ethyl]carbamothioylamino]phenyl]-2-fluorobenzamide

C22H19BrFN3OS — CID 5272223

IUPACN-[4-[[(1S)-1-(4-bromophenyl)ethyl]carbamothioylamino]phenyl]-2-fluorobenzamide
SMILESC[C@H](NC(=S)Nc1ccc(NC(=O)c2ccccc2F)cc1)c1ccc(Br)cc1
InChIInChI=1S/C22H19BrFN3OS/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)/t14-/m0/s1
InChIKeyWWTKCTKITFWCDO-AWEZNQCLSA-N
MW472.38 g/mol
LogP5.89
Rot. Bonds5

About N-[4-[[(1S)-1-(4-bromophenyl)ethyl]carbamothioylamino]phenyl]-2-fluorobenzamide

N-[4-[[(1S)-1-(4-bromophenyl)ethyl]carbamothioylamino]phenyl]-2-fluorobenzamide (PubChem CID 5272223) has the molecular formula C22H19BrFN3OS and a molecular weight of 472.38 g/mol. Its IUPAC name is N-[4-[[(1S)-1-(4-bromophenyl)ethyl]carbamothioylamino]phenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[[(1S)-1-(4-bromophenyl)ethyl]carbamothioylamino]phenyl]-2-fluorobenzamide
PubChem CID5272223
Molecular FormulaC22H19BrFN3OS
Molecular Weight472.38 g/mol
Exact Mass471.04
IUPAC NameN-[4-[[(1S)-1-(4-bromophenyl)ethyl]carbamothioylamino]phenyl]-2-fluorobenzamide
SMILESC[C@H](NC(=S)Nc1ccc(NC(=O)c2ccccc2F)cc1)c1ccc(Br)cc1
InChIInChI=1S/C22H19BrFN3OS/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)/t14-/m0/s1
InChIKeyWWTKCTKITFWCDO-AWEZNQCLSA-N
XLogP5.89
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.38
LogP ≤ 55.89
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-chlorophenyl)ethylcarbamothioylamino]phenyl]-2-fluoro-benzamide
CID 5272225
N-[4-[1-(4-bromophenyl)ethylcarbamothioylamino]phenyl]-2-fluoro-benzamide
CID 5272226
N-[4-[1-(4-cyanophenyl)ethylcarbamothioylamino]phenyl]-2-fluoro-benzamide
CID 5272227
2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-(trifluoromethyl)phenyl]benzamide
CID 5272232
N-[2,6-dibromo-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluoro-benzamide
CID 5272233
N-[2-cyano-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluoro-benzamide
CID 5272235
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
N-((4-benzamidophenyl)carbamothioyl)-4-fluorobenzamide
CID 1927730

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1S)-1-(4-bromophenyl)ethyl]carbamothioylamino]phenyl]-2-fluorobenzamide?
The IUPAC name of N-[4-[[(1S)-1-(4-bromophenyl)ethyl]carbamothioylamino]phenyl]-2-fluorobenzamide (CID 5272223) is N-[4-[[(1S)-1-(4-bromophenyl)ethyl]carbamothioylamino]phenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-[[(1S)-1-(4-bromophenyl)ethyl]carbamothioylamino]phenyl]-2-fluorobenzamide?
The canonical SMILES for N-[4-[[(1S)-1-(4-bromophenyl)ethyl]carbamothioylamino]phenyl]-2-fluorobenzamide is C[C@H](NC(=S)Nc1ccc(NC(=O)c2ccccc2F)cc1)c1ccc(Br)cc1.
What is the InChIKey of N-[4-[[(1S)-1-(4-bromophenyl)ethyl]carbamothioylamino]phenyl]-2-fluorobenzamide?
The InChIKey is WWTKCTKITFWCDO-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H19BrFN3OS/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)/t14-/m0/s1.
What are the key properties of N-[4-[[(1S)-1-(4-bromophenyl)ethyl]carbamothioylamino]phenyl]-2-fluorobenzamide?
N-[4-[[(1S)-1-(4-bromophenyl)ethyl]carbamothioylamino]phenyl]-2-fluorobenzamide has a molecular weight of 472.38 g/mol, XLogP of 5.89, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(1S)-1-(4-bromophenyl)ethyl]carbamothioylamino]phenyl]-2-fluorobenzamide is sourced from PubChem (CID 5272223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).