N-[[4-(4-bromo-2-fluorophenoxy)-3-chloro-2,5-dimethylphenyl]carbamothioyl]-2,6-difluorobenzamide

C22H15BrClF3N2O2S — CID 19072855

IUPACN-[[4-(4-bromo-2-fluorophenoxy)-3-chloro-2,5-dimethylphenyl]carbamothioyl]-2,6-difluorobenzamide
SMILESCc1cc(NC(=S)NC(=O)c2c(F)cccc2F)c(C)c(Cl)c1Oc1ccc(Br)cc1F
InChIInChI=1S/C22H15BrClF3N2O2S/c1-10-8-16(28-22(32)29-21(30)18-13(25)4-3-5-14(18)26)11(2)19(24)20(10)31-17-7-6-12(23)9-15(17)27/h3-9H,1-2H3,(H2,28,29,30,32)
InChIKeyCTRTWETUOOOKLC-UHFFFAOYSA-N
MW543.79 g/mol
LogP7.06
Rot. Bonds4

About N-[[4-(4-bromo-2-fluorophenoxy)-3-chloro-2,5-dimethylphenyl]carbamothioyl]-2,6-difluorobenzamide

N-[[4-(4-bromo-2-fluorophenoxy)-3-chloro-2,5-dimethylphenyl]carbamothioyl]-2,6-difluorobenzamide (PubChem CID 19072855) has the molecular formula C22H15BrClF3N2O2S and a molecular weight of 543.79 g/mol. Its IUPAC name is N-[[4-(4-bromo-2-fluorophenoxy)-3-chloro-2,5-dimethylphenyl]carbamothioyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[[4-(4-bromo-2-fluorophenoxy)-3-chloro-2,5-dimethylphenyl]carbamothioyl]-2,6-difluorobenzamide
PubChem CID19072855
Molecular FormulaC22H15BrClF3N2O2S
Molecular Weight543.79 g/mol
Exact Mass541.97
IUPAC NameN-[[4-(4-bromo-2-fluorophenoxy)-3-chloro-2,5-dimethylphenyl]carbamothioyl]-2,6-difluorobenzamide
SMILESCc1cc(NC(=S)NC(=O)c2c(F)cccc2F)c(C)c(Cl)c1Oc1ccc(Br)cc1F
InChIInChI=1S/C22H15BrClF3N2O2S/c1-10-8-16(28-22(32)29-21(30)18-13(25)4-3-5-14(18)26)11(2)19(24)20(10)31-17-7-6-12(23)9-15(17)27/h3-9H,1-2H3,(H2,28,29,30,32)
InChIKeyCTRTWETUOOOKLC-UHFFFAOYSA-N
XLogP7.06
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.79
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(4-bromo-2-fluorophenoxy)-3-chloro-2,5-dimethylphenyl]carbamoyl]-2,6-difluorobenzamide
CID 14626064
N-[[4-(4-bromo-2,3-dimethylphenoxy)-3-chloro-2,5-dimethylphenyl]carbamoyl]-2,6-difluorobenzamide
CID 14626021
N-[[3-chloro-4-(2-chloro-4-methylphenoxy)-2,5-dimethylphenyl]carbamoyl]-2,6-difluorobenzamide
CID 14626040
N-[[3-chloro-4-(2-chloro-4-fluorophenoxy)-2,5-dimethylphenyl]carbamoyl]-2,6-difluorobenzamide
CID 14626084
N-[[3-chloro-4-[(5-cyano-2-pyridinyl)oxy]-2,5-dimethylphenyl]carbamothioyl]-2,6-difluorobenzamide
CID 19072923
N-[(4-bromo-2-fluorophenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 1292820
N-[[3-chloro-2,5-dimethyl-4-(2-methylphenoxy)phenyl]carbamothioyl]-2-methylbenzamide
CID 19072963
N-[[3-chloro-4-[(3,5-dichloro-2-pyridinyl)oxy]-2,5-dimethylphenyl]carbamoyl]-2,6-difluorobenzamide
CID 19072643
N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3,5-trimethylphenyl]carbamoyl]-2,6-difluorobenzamide
CID 12817125
N-[[4-(4-chloronaphthalen-1-yl)oxy-3,5-dimethylphenyl]carbamoyl]-2,6-difluorobenzamide
CID 13262079
2-chloro-N-[[3-chloro-4-[4-(4-chlorobenzoyl)phenoxy]-2,5-dimethylphenyl]carbamothioyl]benzamide
CID 23311666
N-(5-bromo-2-methoxyphenyl)-2-chloro-6-fluorobenzamide
CID 47317659

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-bromo-2-fluorophenoxy)-3-chloro-2,5-dimethylphenyl]carbamothioyl]-2,6-difluorobenzamide?
The IUPAC name of N-[[4-(4-bromo-2-fluorophenoxy)-3-chloro-2,5-dimethylphenyl]carbamothioyl]-2,6-difluorobenzamide (CID 19072855) is N-[[4-(4-bromo-2-fluorophenoxy)-3-chloro-2,5-dimethylphenyl]carbamothioyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[[4-(4-bromo-2-fluorophenoxy)-3-chloro-2,5-dimethylphenyl]carbamothioyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[[4-(4-bromo-2-fluorophenoxy)-3-chloro-2,5-dimethylphenyl]carbamothioyl]-2,6-difluorobenzamide is Cc1cc(NC(=S)NC(=O)c2c(F)cccc2F)c(C)c(Cl)c1Oc1ccc(Br)cc1F.
What is the InChIKey of N-[[4-(4-bromo-2-fluorophenoxy)-3-chloro-2,5-dimethylphenyl]carbamothioyl]-2,6-difluorobenzamide?
The InChIKey is CTRTWETUOOOKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrClF3N2O2S/c1-10-8-16(28-22(32)29-21(30)18-13(25)4-3-5-14(18)26)11(2)19(24)20(10)31-17-7-6-12(23)9-15(17)27/h3-9H,1-2H3,(H2,28,29,30,32).
What are the key properties of N-[[4-(4-bromo-2-fluorophenoxy)-3-chloro-2,5-dimethylphenyl]carbamothioyl]-2,6-difluorobenzamide?
N-[[4-(4-bromo-2-fluorophenoxy)-3-chloro-2,5-dimethylphenyl]carbamothioyl]-2,6-difluorobenzamide has a molecular weight of 543.79 g/mol, XLogP of 7.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-bromo-2-fluorophenoxy)-3-chloro-2,5-dimethylphenyl]carbamothioyl]-2,6-difluorobenzamide is sourced from PubChem (CID 19072855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).