1-(3-bromo-5-chlorophenyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea

C14H9BrClF3N2OS — CID 175721835

IUPAC1-(3-bromo-5-chlorophenyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(Nc1cc(Cl)cc(Br)c1)Nc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C14H9BrClF3N2OS/c15-8-4-9(16)6-11(5-8)21-13(22)20-10-2-1-3-12(7-10)23-14(17,18)19/h1-7H,(H2,20,21,22)
InChIKeyYKZDJAKVOUYKNT-UHFFFAOYSA-N
MW425.66 g/mol
LogP6.36
Rot. Bonds3

About 1-(3-bromo-5-chlorophenyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea

1-(3-bromo-5-chlorophenyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea (PubChem CID 175721835) has the molecular formula C14H9BrClF3N2OS and a molecular weight of 425.66 g/mol. Its IUPAC name is 1-(3-bromo-5-chlorophenyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-bromo-5-chlorophenyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea
PubChem CID175721835
Molecular FormulaC14H9BrClF3N2OS
Molecular Weight425.66 g/mol
Exact Mass423.93
IUPAC Name1-(3-bromo-5-chlorophenyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(Nc1cc(Cl)cc(Br)c1)Nc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C14H9BrClF3N2OS/c15-8-4-9(16)6-11(5-8)21-13(22)20-10-2-1-3-12(7-10)23-14(17,18)19/h1-7H,(H2,20,21,22)
InChIKeyYKZDJAKVOUYKNT-UHFFFAOYSA-N
XLogP6.36
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.66
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3,5-dichloro-2-(hydroxymethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 156854666
1-(3-bromo-5-chlorophenyl)-3-(3,5-dichlorophenyl)urea
CID 172725439
1-[5-chloro-2-(hydroxymethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 166747604
1-[5-bromo-2-(hydroxymethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 166747597
1-(3,5-dichlorophenyl)-3-(3-methylsulfanylphenyl)urea
CID 127577317
1-(3,5-dibromophenyl)-3-(3,5-dichlorophenyl)urea
CID 175721758
3-bromo-5-chloro-N-(3-methylsulfanylphenyl)benzamide
CID 107951382
1-(2,2-dimethoxyethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 3471027
2-cyano-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide
CID 168524340
1-[(4-methylsulfanylphenyl)methyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 3451199
1-(3,5-dibromophenyl)-3-phenylurea
CID 25129837
1-(3-bromophenyl)-3-(2-chlorophenyl)urea
CID 43398005

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-chlorophenyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
The IUPAC name of 1-(3-bromo-5-chlorophenyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea (CID 175721835) is 1-(3-bromo-5-chlorophenyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-(3-bromo-5-chlorophenyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-(3-bromo-5-chlorophenyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea is O=C(Nc1cc(Cl)cc(Br)c1)Nc1cccc(SC(F)(F)F)c1.
What is the InChIKey of 1-(3-bromo-5-chlorophenyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
The InChIKey is YKZDJAKVOUYKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClF3N2OS/c15-8-4-9(16)6-11(5-8)21-13(22)20-10-2-1-3-12(7-10)23-14(17,18)19/h1-7H,(H2,20,21,22).
What are the key properties of 1-(3-bromo-5-chlorophenyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
1-(3-bromo-5-chlorophenyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea has a molecular weight of 425.66 g/mol, XLogP of 6.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-chlorophenyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 175721835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).