1-[5-bromo-2-(hydroxymethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea

C15H12BrF3N2O2S — CID 166747597

IUPAC1-[5-bromo-2-(hydroxymethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(Nc1cccc(SC(F)(F)F)c1)Nc1cc(Br)ccc1CO
InChIInChI=1S/C15H12BrF3N2O2S/c16-10-5-4-9(8-22)13(6-10)21-14(23)20-11-2-1-3-12(7-11)24-15(17,18)19/h1-7,22H,8H2,(H2,20,21,23)
InChIKeyZJCYEWPSJRVUGH-UHFFFAOYSA-N
MW421.24 g/mol
LogP5.20
Rot. Bonds4

About 1-[5-bromo-2-(hydroxymethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea

1-[5-bromo-2-(hydroxymethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea (PubChem CID 166747597) has the molecular formula C15H12BrF3N2O2S and a molecular weight of 421.24 g/mol. Its IUPAC name is 1-[5-bromo-2-(hydroxymethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-bromo-2-(hydroxymethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
PubChem CID166747597
Molecular FormulaC15H12BrF3N2O2S
Molecular Weight421.24 g/mol
Exact Mass419.98
IUPAC Name1-[5-bromo-2-(hydroxymethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(Nc1cccc(SC(F)(F)F)c1)Nc1cc(Br)ccc1CO
InChIInChI=1S/C15H12BrF3N2O2S/c16-10-5-4-9(8-22)13(6-10)21-14(23)20-11-2-1-3-12(7-11)24-15(17,18)19/h1-7,22H,8H2,(H2,20,21,23)
InChIKeyZJCYEWPSJRVUGH-UHFFFAOYSA-N
XLogP5.20
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.24
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-chloro-2-(hydroxymethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 166747604
1-[3,5-dichloro-2-(hydroxymethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 156854666
1-(3-bromo-5-chlorophenyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 175721835
1-[5-bromo-2-(hydroxymethyl)phenyl]-3-(2-fluoro-4-pyridinyl)urea
CID 156854469
1-[5-bromo-2-(hydroxymethyl)phenyl]-3-[3-(2-hydroxyethylamino)-5-(trifluoromethoxy)phenyl]urea
CID 156854563
1-[3,5-dibromo-2-(hydroxymethyl)phenyl]-3-(3-methylsulfanylphenyl)urea
CID 156854654
1-[(4-methylsulfanylphenyl)methyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 3451199
1-[5-chloro-2-(hydroxymethyl)phenyl]-3-(3-chlorophenyl)urea
CID 156854371
[5-bromo-2-(hydroxymethyl)phenyl]carbamic acid
CID 146422384
1-(4-bromo-2-ethylphenyl)-3-(3-fluorophenyl)urea
CID 81290117
1-(4-bromo-2-methylphenyl)-3-(3-methylsulfanylphenyl)urea
CID 112839711
1-(2,2-dimethoxyethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 3471027

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(hydroxymethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
The IUPAC name of 1-[5-bromo-2-(hydroxymethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea (CID 166747597) is 1-[5-bromo-2-(hydroxymethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-[5-bromo-2-(hydroxymethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-[5-bromo-2-(hydroxymethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea is O=C(Nc1cccc(SC(F)(F)F)c1)Nc1cc(Br)ccc1CO.
What is the InChIKey of 1-[5-bromo-2-(hydroxymethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
The InChIKey is ZJCYEWPSJRVUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF3N2O2S/c16-10-5-4-9(8-22)13(6-10)21-14(23)20-11-2-1-3-12(7-11)24-15(17,18)19/h1-7,22H,8H2,(H2,20,21,23).
What are the key properties of 1-[5-bromo-2-(hydroxymethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
1-[5-bromo-2-(hydroxymethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea has a molecular weight of 421.24 g/mol, XLogP of 5.20, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(hydroxymethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 166747597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).