1-[3,5-dibromo-2-(hydroxymethyl)phenyl]-3-(3-methylsulfanylphenyl)urea

C15H14Br2N2O2S — CID 156854654

IUPAC1-[3,5-dibromo-2-(hydroxymethyl)phenyl]-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)Nc2cc(Br)cc(Br)c2CO)c1
InChIInChI=1S/C15H14Br2N2O2S/c1-22-11-4-2-3-10(7-11)18-15(21)19-14-6-9(16)5-13(17)12(14)8-20/h2-7,20H,8H2,1H3,(H2,18,19,21)
InChIKeyCKLWNSDVXIKSJF-UHFFFAOYSA-N
MW446.16 g/mol
LogP5.07
Rot. Bonds4

About 1-[3,5-dibromo-2-(hydroxymethyl)phenyl]-3-(3-methylsulfanylphenyl)urea

1-[3,5-dibromo-2-(hydroxymethyl)phenyl]-3-(3-methylsulfanylphenyl)urea (PubChem CID 156854654) has the molecular formula C15H14Br2N2O2S and a molecular weight of 446.16 g/mol. Its IUPAC name is 1-[3,5-dibromo-2-(hydroxymethyl)phenyl]-3-(3-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[3,5-dibromo-2-(hydroxymethyl)phenyl]-3-(3-methylsulfanylphenyl)urea
PubChem CID156854654
Molecular FormulaC15H14Br2N2O2S
Molecular Weight446.16 g/mol
Exact Mass443.91
IUPAC Name1-[3,5-dibromo-2-(hydroxymethyl)phenyl]-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)Nc2cc(Br)cc(Br)c2CO)c1
InChIInChI=1S/C15H14Br2N2O2S/c1-22-11-4-2-3-10(7-11)18-15(21)19-14-6-9(16)5-13(17)12(14)8-20/h2-7,20H,8H2,1H3,(H2,18,19,21)
InChIKeyCKLWNSDVXIKSJF-UHFFFAOYSA-N
XLogP5.07
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.16
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-2-methylphenyl)-3-(3-methylsulfanylphenyl)urea
CID 112839711
1-(2,6-diethylphenyl)-3-(3-methylsulfanylphenyl)urea
CID 112839944
1-(2-methylphenyl)-3-(3-methylsulfanylphenyl)urea
CID 56610085
1-[[2-(hydroxymethyl)phenyl]methyl]-3-(3-methylsulfanylphenyl)urea
CID 51094094
1-(2,5-dimethylphenyl)-3-(3-methylsulfanylphenyl)urea
CID 112839629
1-(3-bromophenyl)-3-[3-fluoro-2-(hydroxymethyl)phenyl]urea
CID 156854728
1-(3,5-dichlorophenyl)-3-(3-methylsulfanylphenyl)urea
CID 127577317
1-(3-hydroxypropyl)-3-(3-methylsulfanylphenyl)urea
CID 110890355
1-[5-bromo-2-(hydroxymethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 166747597
2-[(3-methylsulfanylphenyl)carbamoylamino]acetic acid
CID 43445764
2,5-dibromo-N-(3-methylsulfanylphenyl)benzamide
CID 1020120
2-chloro-N-[(3-methylsulfanylphenyl)carbamoyl]acetamide
CID 43145996

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dibromo-2-(hydroxymethyl)phenyl]-3-(3-methylsulfanylphenyl)urea?
The IUPAC name of 1-[3,5-dibromo-2-(hydroxymethyl)phenyl]-3-(3-methylsulfanylphenyl)urea (CID 156854654) is 1-[3,5-dibromo-2-(hydroxymethyl)phenyl]-3-(3-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[3,5-dibromo-2-(hydroxymethyl)phenyl]-3-(3-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[3,5-dibromo-2-(hydroxymethyl)phenyl]-3-(3-methylsulfanylphenyl)urea is CSc1cccc(NC(=O)Nc2cc(Br)cc(Br)c2CO)c1.
What is the InChIKey of 1-[3,5-dibromo-2-(hydroxymethyl)phenyl]-3-(3-methylsulfanylphenyl)urea?
The InChIKey is CKLWNSDVXIKSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2N2O2S/c1-22-11-4-2-3-10(7-11)18-15(21)19-14-6-9(16)5-13(17)12(14)8-20/h2-7,20H,8H2,1H3,(H2,18,19,21).
What are the key properties of 1-[3,5-dibromo-2-(hydroxymethyl)phenyl]-3-(3-methylsulfanylphenyl)urea?
1-[3,5-dibromo-2-(hydroxymethyl)phenyl]-3-(3-methylsulfanylphenyl)urea has a molecular weight of 446.16 g/mol, XLogP of 5.07, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dibromo-2-(hydroxymethyl)phenyl]-3-(3-methylsulfanylphenyl)urea is sourced from PubChem (CID 156854654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).