1-[(5-bromothiophene-2-carbonyl)amino]-3-[2-(3-fluorophenoxy)ethyl]urea

C14H13BrFN3O3S — CID 78892353

IUPAC1-[(5-bromothiophene-2-carbonyl)amino]-3-[2-(3-fluorophenoxy)ethyl]urea
SMILESO=C(NCCOc1cccc(F)c1)NNC(=O)c1ccc(Br)s1
InChIInChI=1S/C14H13BrFN3O3S/c15-12-5-4-11(23-12)13(20)18-19-14(21)17-6-7-22-10-3-1-2-9(16)8-10/h1-5,8H,6-7H2,(H,18,20)(H2,17,19,21)
InChIKeyBXUMREKOZBKGRU-UHFFFAOYSA-N
MW402.25 g/mol
LogP2.67
Rot. Bonds5

About 1-[(5-bromothiophene-2-carbonyl)amino]-3-[2-(3-fluorophenoxy)ethyl]urea

1-[(5-bromothiophene-2-carbonyl)amino]-3-[2-(3-fluorophenoxy)ethyl]urea (PubChem CID 78892353) has the molecular formula C14H13BrFN3O3S and a molecular weight of 402.25 g/mol. Its IUPAC name is 1-[(5-bromothiophene-2-carbonyl)amino]-3-[2-(3-fluorophenoxy)ethyl]urea.

Molecular Properties

Compound Name1-[(5-bromothiophene-2-carbonyl)amino]-3-[2-(3-fluorophenoxy)ethyl]urea
PubChem CID78892353
Molecular FormulaC14H13BrFN3O3S
Molecular Weight402.25 g/mol
Exact Mass400.98
IUPAC Name1-[(5-bromothiophene-2-carbonyl)amino]-3-[2-(3-fluorophenoxy)ethyl]urea
SMILESO=C(NCCOc1cccc(F)c1)NNC(=O)c1ccc(Br)s1
InChIInChI=1S/C14H13BrFN3O3S/c15-12-5-4-11(23-12)13(20)18-19-14(21)17-6-7-22-10-3-1-2-9(16)8-10/h1-5,8H,6-7H2,(H,18,20)(H2,17,19,21)
InChIKeyBXUMREKOZBKGRU-UHFFFAOYSA-N
XLogP2.67
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.25
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-aminophenoxy)ethyl]-5-bromothiophene-2-carboxamide
CID 54915199
1-N,4-N-bis[2-(3-fluorophenoxy)ethyl]benzene-1,4-dicarboxamide
CID 166196673
1-[2-(dimethylamino)ethyl]-3-[2-(3-fluorophenoxy)ethyl]urea
CID 112970330
methyl N-[2-(3-fluorophenoxy)ethyl]carbamate
CID 110477679
1-(4-bromo-2-methylphenyl)-3-[2-(3-fluorophenoxy)ethyl]urea
CID 112970416
N-[2-(3-fluorophenoxy)ethyl]-2-phenylacetamide
CID 110483020
5-bromo-N-(2-naphthalen-1-yloxyethyl)thiophene-2-carboxamide
CID 55889774
5-bromo-N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]thiophene-2-carboxamide
CID 55903273
1-[2-(4-chlorophenyl)ethyl]-3-[2-(3-fluorophenoxy)ethyl]urea
CID 112970338
1-(2-ethyl-2-hydroxybutyl)-3-[2-(3-fluorophenoxy)ethyl]urea
CID 110910257
2-chloro-2-fluoro-N-[2-(3-fluorophenoxy)ethyl]acetamide
CID 166427822
N-[2-(3-fluorophenoxy)ethyl]-3,5-dimethoxybenzamide
CID 113099242

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophene-2-carbonyl)amino]-3-[2-(3-fluorophenoxy)ethyl]urea?
The IUPAC name of 1-[(5-bromothiophene-2-carbonyl)amino]-3-[2-(3-fluorophenoxy)ethyl]urea (CID 78892353) is 1-[(5-bromothiophene-2-carbonyl)amino]-3-[2-(3-fluorophenoxy)ethyl]urea.
What is the SMILES notation for 1-[(5-bromothiophene-2-carbonyl)amino]-3-[2-(3-fluorophenoxy)ethyl]urea?
The canonical SMILES for 1-[(5-bromothiophene-2-carbonyl)amino]-3-[2-(3-fluorophenoxy)ethyl]urea is O=C(NCCOc1cccc(F)c1)NNC(=O)c1ccc(Br)s1.
What is the InChIKey of 1-[(5-bromothiophene-2-carbonyl)amino]-3-[2-(3-fluorophenoxy)ethyl]urea?
The InChIKey is BXUMREKOZBKGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFN3O3S/c15-12-5-4-11(23-12)13(20)18-19-14(21)17-6-7-22-10-3-1-2-9(16)8-10/h1-5,8H,6-7H2,(H,18,20)(H2,17,19,21).
What are the key properties of 1-[(5-bromothiophene-2-carbonyl)amino]-3-[2-(3-fluorophenoxy)ethyl]urea?
1-[(5-bromothiophene-2-carbonyl)amino]-3-[2-(3-fluorophenoxy)ethyl]urea has a molecular weight of 402.25 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophene-2-carbonyl)amino]-3-[2-(3-fluorophenoxy)ethyl]urea is sourced from PubChem (CID 78892353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).