1-[1-[(3-bromo-2-pyridinyl)oxy]-2-methylpropan-2-yl]-3-(4-methylsulfanylphenyl)urea

C17H20BrN3O2S — CID 75398074

IUPAC1-[1-[(3-bromo-2-pyridinyl)oxy]-2-methylpropan-2-yl]-3-(4-methylsulfanylphenyl)urea
SMILESCSc1ccc(NC(=O)NC(C)(C)COc2ncccc2Br)cc1
InChIInChI=1S/C17H20BrN3O2S/c1-17(2,11-23-15-14(18)5-4-10-19-15)21-16(22)20-12-6-8-13(24-3)9-7-12/h4-10H,11H2,1-3H3,(H2,20,21,22)
InChIKeyQSUZQBOFMDZQQJ-UHFFFAOYSA-N
MW410.34 g/mol
LogP4.55
Rot. Bonds6

About 1-[1-[(3-bromo-2-pyridinyl)oxy]-2-methylpropan-2-yl]-3-(4-methylsulfanylphenyl)urea

1-[1-[(3-bromo-2-pyridinyl)oxy]-2-methylpropan-2-yl]-3-(4-methylsulfanylphenyl)urea (PubChem CID 75398074) has the molecular formula C17H20BrN3O2S and a molecular weight of 410.34 g/mol. Its IUPAC name is 1-[1-[(3-bromo-2-pyridinyl)oxy]-2-methylpropan-2-yl]-3-(4-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[1-[(3-bromo-2-pyridinyl)oxy]-2-methylpropan-2-yl]-3-(4-methylsulfanylphenyl)urea
PubChem CID75398074
Molecular FormulaC17H20BrN3O2S
Molecular Weight410.34 g/mol
Exact Mass409.05
IUPAC Name1-[1-[(3-bromo-2-pyridinyl)oxy]-2-methylpropan-2-yl]-3-(4-methylsulfanylphenyl)urea
SMILESCSc1ccc(NC(=O)NC(C)(C)COc2ncccc2Br)cc1
InChIInChI=1S/C17H20BrN3O2S/c1-17(2,11-23-15-14(18)5-4-10-19-15)21-16(22)20-12-6-8-13(24-3)9-7-12/h4-10H,11H2,1-3H3,(H2,20,21,22)
InChIKeyQSUZQBOFMDZQQJ-UHFFFAOYSA-N
XLogP4.55
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.34
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-bromo-2-pyridinyl)oxy]-2-methylpropan-2-yl]-3-(4-methylsulfanylphenyl)urea?
The IUPAC name of 1-[1-[(3-bromo-2-pyridinyl)oxy]-2-methylpropan-2-yl]-3-(4-methylsulfanylphenyl)urea (CID 75398074) is 1-[1-[(3-bromo-2-pyridinyl)oxy]-2-methylpropan-2-yl]-3-(4-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[1-[(3-bromo-2-pyridinyl)oxy]-2-methylpropan-2-yl]-3-(4-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[1-[(3-bromo-2-pyridinyl)oxy]-2-methylpropan-2-yl]-3-(4-methylsulfanylphenyl)urea is CSc1ccc(NC(=O)NC(C)(C)COc2ncccc2Br)cc1.
What is the InChIKey of 1-[1-[(3-bromo-2-pyridinyl)oxy]-2-methylpropan-2-yl]-3-(4-methylsulfanylphenyl)urea?
The InChIKey is QSUZQBOFMDZQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O2S/c1-17(2,11-23-15-14(18)5-4-10-19-15)21-16(22)20-12-6-8-13(24-3)9-7-12/h4-10H,11H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[1-[(3-bromo-2-pyridinyl)oxy]-2-methylpropan-2-yl]-3-(4-methylsulfanylphenyl)urea?
1-[1-[(3-bromo-2-pyridinyl)oxy]-2-methylpropan-2-yl]-3-(4-methylsulfanylphenyl)urea has a molecular weight of 410.34 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-bromo-2-pyridinyl)oxy]-2-methylpropan-2-yl]-3-(4-methylsulfanylphenyl)urea is sourced from PubChem (CID 75398074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).