1-[(5-bromothiophen-2-yl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-1-methylurea

C17H21BrN2O2S — CID 34722283

IUPAC1-[(5-bromothiophen-2-yl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-1-methylurea
SMILESCCOCc1ccccc1CNC(=O)N(C)Cc1ccc(Br)s1
InChIInChI=1S/C17H21BrN2O2S/c1-3-22-12-14-7-5-4-6-13(14)10-19-17(21)20(2)11-15-8-9-16(18)23-15/h4-9H,3,10-12H2,1-2H3,(H,19,21)
InChIKeyUAUZPOIRHXWDIE-UHFFFAOYSA-N
MW397.34 g/mol
LogP4.39
Rot. Bonds7

About 1-[(5-bromothiophen-2-yl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-1-methylurea

1-[(5-bromothiophen-2-yl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-1-methylurea (PubChem CID 34722283) has the molecular formula C17H21BrN2O2S and a molecular weight of 397.34 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-1-methylurea.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-1-methylurea
PubChem CID34722283
Molecular FormulaC17H21BrN2O2S
Molecular Weight397.34 g/mol
Exact Mass396.05
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-1-methylurea
SMILESCCOCc1ccccc1CNC(=O)N(C)Cc1ccc(Br)s1
InChIInChI=1S/C17H21BrN2O2S/c1-3-22-12-14-7-5-4-6-13(14)10-19-17(21)20(2)11-15-8-9-16(18)23-15/h4-9H,3,10-12H2,1-2H3,(H,19,21)
InChIKeyUAUZPOIRHXWDIE-UHFFFAOYSA-N
XLogP4.39
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(5-bromothiophen-2-yl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-1-methylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-1-methylurea?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-1-methylurea (CID 34722283) is 1-[(5-bromothiophen-2-yl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-1-methylurea.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-1-methylurea?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-1-methylurea is CCOCc1ccccc1CNC(=O)N(C)Cc1ccc(Br)s1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-1-methylurea?
The InChIKey is UAUZPOIRHXWDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O2S/c1-3-22-12-14-7-5-4-6-13(14)10-19-17(21)20(2)11-15-8-9-16(18)23-15/h4-9H,3,10-12H2,1-2H3,(H,19,21).
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-1-methylurea?
1-[(5-bromothiophen-2-yl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-1-methylurea has a molecular weight of 397.34 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-1-methylurea is sourced from PubChem (CID 34722283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).