1-(3-bromo-4-fluorophenyl)-3-[2-(1,3-thiazol-4-yl)ethyl]urea

C12H11BrFN3OS — CID 75432221

IUPAC1-(3-bromo-4-fluorophenyl)-3-[2-(1,3-thiazol-4-yl)ethyl]urea
SMILESO=C(NCCc1cscn1)Nc1ccc(F)c(Br)c1
InChIInChI=1S/C12H11BrFN3OS/c13-10-5-8(1-2-11(10)14)17-12(18)15-4-3-9-6-19-7-16-9/h1-2,5-7H,3-4H2,(H2,15,17,18)
InChIKeyINZDEEMSOJGGFQ-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.41
Rot. Bonds4

About 1-(3-bromo-4-fluorophenyl)-3-[2-(1,3-thiazol-4-yl)ethyl]urea

1-(3-bromo-4-fluorophenyl)-3-[2-(1,3-thiazol-4-yl)ethyl]urea (PubChem CID 75432221) has the molecular formula C12H11BrFN3OS and a molecular weight of 344.21 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-3-[2-(1,3-thiazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-3-[2-(1,3-thiazol-4-yl)ethyl]urea
PubChem CID75432221
Molecular FormulaC12H11BrFN3OS
Molecular Weight344.21 g/mol
Exact Mass342.98
IUPAC Name1-(3-bromo-4-fluorophenyl)-3-[2-(1,3-thiazol-4-yl)ethyl]urea
SMILESO=C(NCCc1cscn1)Nc1ccc(F)c(Br)c1
InChIInChI=1S/C12H11BrFN3OS/c13-10-5-8(1-2-11(10)14)17-12(18)15-4-3-9-6-19-7-16-9/h1-2,5-7H,3-4H2,(H2,15,17,18)
InChIKeyINZDEEMSOJGGFQ-UHFFFAOYSA-N
XLogP3.41
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chlorophenyl)-3-[2-(1,3-thiazol-4-yl)ethyl]urea
CID 110284890
1-[2-(1,3-thiazol-4-yl)ethyl]-3-[4-(2,2,2-trifluoroethyl)phenyl]urea
CID 75432219
4-fluoro-N,N-dimethyl-3-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]benzamide
CID 84589657
1-[3-(1-hydroxyethyl)phenyl]-3-[2-(1,3-thiazol-4-yl)ethyl]urea
CID 63824187
5-fluoro-2-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]benzoic acid
CID 63825763
3-amino-2,6-difluoro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
CID 79773105
4-amino-3-fluoro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
CID 63831827
2-fluoro-5-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
CID 63823726
2-chloro-6-fluoro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
CID 110284893
3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-methylpropanoic acid
CID 104780150
4-bromo-1-methyl-N-[2-(1,3-thiazol-4-yl)ethyl]pyrrole-2-carboxamide
CID 63825722
1-[1-(2,4-dimethylphenyl)pyrazol-4-yl]-3-[2-(1,3-thiazol-4-yl)ethyl]urea
CID 119044127

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-[2-(1,3-thiazol-4-yl)ethyl]urea?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-[2-(1,3-thiazol-4-yl)ethyl]urea (CID 75432221) is 1-(3-bromo-4-fluorophenyl)-3-[2-(1,3-thiazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-3-[2-(1,3-thiazol-4-yl)ethyl]urea?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-3-[2-(1,3-thiazol-4-yl)ethyl]urea is O=C(NCCc1cscn1)Nc1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-3-[2-(1,3-thiazol-4-yl)ethyl]urea?
The InChIKey is INZDEEMSOJGGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3OS/c13-10-5-8(1-2-11(10)14)17-12(18)15-4-3-9-6-19-7-16-9/h1-2,5-7H,3-4H2,(H2,15,17,18).
What are the key properties of 1-(3-bromo-4-fluorophenyl)-3-[2-(1,3-thiazol-4-yl)ethyl]urea?
1-(3-bromo-4-fluorophenyl)-3-[2-(1,3-thiazol-4-yl)ethyl]urea has a molecular weight of 344.21 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-3-[2-(1,3-thiazol-4-yl)ethyl]urea is sourced from PubChem (CID 75432221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).