1-(5-bromo-1,3-thiazol-2-yl)-3-(3-propan-2-ylphenyl)sulfonylurea

C13H14BrN3O3S2 — CID 24752216

IUPAC1-(5-bromo-1,3-thiazol-2-yl)-3-(3-propan-2-ylphenyl)sulfonylurea
SMILESCC(C)c1cccc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)c1
InChIInChI=1S/C13H14BrN3O3S2/c1-8(2)9-4-3-5-10(6-9)22(19,20)17-12(18)16-13-15-7-11(14)21-13/h3-8H,1-2H3,(H2,15,16,17,18)
InChIKeyAWYTUEYYWYQHLN-UHFFFAOYSA-N
MW404.31 g/mol
LogP3.54
Rot. Bonds4

About 1-(5-bromo-1,3-thiazol-2-yl)-3-(3-propan-2-ylphenyl)sulfonylurea

1-(5-bromo-1,3-thiazol-2-yl)-3-(3-propan-2-ylphenyl)sulfonylurea (PubChem CID 24752216) has the molecular formula C13H14BrN3O3S2 and a molecular weight of 404.31 g/mol. Its IUPAC name is 1-(5-bromo-1,3-thiazol-2-yl)-3-(3-propan-2-ylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-(5-bromo-1,3-thiazol-2-yl)-3-(3-propan-2-ylphenyl)sulfonylurea
PubChem CID24752216
Molecular FormulaC13H14BrN3O3S2
Molecular Weight404.31 g/mol
Exact Mass402.97
IUPAC Name1-(5-bromo-1,3-thiazol-2-yl)-3-(3-propan-2-ylphenyl)sulfonylurea
SMILESCC(C)c1cccc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)c1
InChIInChI=1S/C13H14BrN3O3S2/c1-8(2)9-4-3-5-10(6-9)22(19,20)17-12(18)16-13-15-7-11(14)21-13/h3-8H,1-2H3,(H2,15,16,17,18)
InChIKeyAWYTUEYYWYQHLN-UHFFFAOYSA-N
XLogP3.54
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1,3-thiazol-2-yl)-3-(3-propan-2-ylphenyl)sulfonylurea?
The IUPAC name of 1-(5-bromo-1,3-thiazol-2-yl)-3-(3-propan-2-ylphenyl)sulfonylurea (CID 24752216) is 1-(5-bromo-1,3-thiazol-2-yl)-3-(3-propan-2-ylphenyl)sulfonylurea.
What is the SMILES notation for 1-(5-bromo-1,3-thiazol-2-yl)-3-(3-propan-2-ylphenyl)sulfonylurea?
The canonical SMILES for 1-(5-bromo-1,3-thiazol-2-yl)-3-(3-propan-2-ylphenyl)sulfonylurea is CC(C)c1cccc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)c1.
What is the InChIKey of 1-(5-bromo-1,3-thiazol-2-yl)-3-(3-propan-2-ylphenyl)sulfonylurea?
The InChIKey is AWYTUEYYWYQHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3S2/c1-8(2)9-4-3-5-10(6-9)22(19,20)17-12(18)16-13-15-7-11(14)21-13/h3-8H,1-2H3,(H2,15,16,17,18).
What are the key properties of 1-(5-bromo-1,3-thiazol-2-yl)-3-(3-propan-2-ylphenyl)sulfonylurea?
1-(5-bromo-1,3-thiazol-2-yl)-3-(3-propan-2-ylphenyl)sulfonylurea has a molecular weight of 404.31 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1,3-thiazol-2-yl)-3-(3-propan-2-ylphenyl)sulfonylurea is sourced from PubChem (CID 24752216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).