1-[(5-bromothiophene-2-carbonyl)amino]-3-[[2-(propoxymethyl)phenyl]methyl]urea

C17H20BrN3O3S — CID 78891487

IUPAC1-[(5-bromothiophene-2-carbonyl)amino]-3-[[2-(propoxymethyl)phenyl]methyl]urea
SMILESCCCOCc1ccccc1CNC(=O)NNC(=O)c1ccc(Br)s1
InChIInChI=1S/C17H20BrN3O3S/c1-2-9-24-11-13-6-4-3-5-12(13)10-19-17(23)21-20-16(22)14-7-8-15(18)25-14/h3-8H,2,9-11H2,1H3,(H,20,22)(H2,19,21,23)
InChIKeyJKGQCNGPSHGQNU-UHFFFAOYSA-N
MW426.34 g/mol
LogP3.58
Rot. Bonds7

About 1-[(5-bromothiophene-2-carbonyl)amino]-3-[[2-(propoxymethyl)phenyl]methyl]urea

1-[(5-bromothiophene-2-carbonyl)amino]-3-[[2-(propoxymethyl)phenyl]methyl]urea (PubChem CID 78891487) has the molecular formula C17H20BrN3O3S and a molecular weight of 426.34 g/mol. Its IUPAC name is 1-[(5-bromothiophene-2-carbonyl)amino]-3-[[2-(propoxymethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(5-bromothiophene-2-carbonyl)amino]-3-[[2-(propoxymethyl)phenyl]methyl]urea
PubChem CID78891487
Molecular FormulaC17H20BrN3O3S
Molecular Weight426.34 g/mol
Exact Mass425.04
IUPAC Name1-[(5-bromothiophene-2-carbonyl)amino]-3-[[2-(propoxymethyl)phenyl]methyl]urea
SMILESCCCOCc1ccccc1CNC(=O)NNC(=O)c1ccc(Br)s1
InChIInChI=1S/C17H20BrN3O3S/c1-2-9-24-11-13-6-4-3-5-12(13)10-19-17(23)21-20-16(22)14-7-8-15(18)25-14/h3-8H,2,9-11H2,1H3,(H,20,22)(H2,19,21,23)
InChIKeyJKGQCNGPSHGQNU-UHFFFAOYSA-N
XLogP3.58
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 53.58
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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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophene-2-carbonyl)amino]-3-[[2-(propoxymethyl)phenyl]methyl]urea?
The IUPAC name of 1-[(5-bromothiophene-2-carbonyl)amino]-3-[[2-(propoxymethyl)phenyl]methyl]urea (CID 78891487) is 1-[(5-bromothiophene-2-carbonyl)amino]-3-[[2-(propoxymethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[(5-bromothiophene-2-carbonyl)amino]-3-[[2-(propoxymethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[(5-bromothiophene-2-carbonyl)amino]-3-[[2-(propoxymethyl)phenyl]methyl]urea is CCCOCc1ccccc1CNC(=O)NNC(=O)c1ccc(Br)s1.
What is the InChIKey of 1-[(5-bromothiophene-2-carbonyl)amino]-3-[[2-(propoxymethyl)phenyl]methyl]urea?
The InChIKey is JKGQCNGPSHGQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O3S/c1-2-9-24-11-13-6-4-3-5-12(13)10-19-17(23)21-20-16(22)14-7-8-15(18)25-14/h3-8H,2,9-11H2,1H3,(H,20,22)(H2,19,21,23).
What are the key properties of 1-[(5-bromothiophene-2-carbonyl)amino]-3-[[2-(propoxymethyl)phenyl]methyl]urea?
1-[(5-bromothiophene-2-carbonyl)amino]-3-[[2-(propoxymethyl)phenyl]methyl]urea has a molecular weight of 426.34 g/mol, XLogP of 3.58, 7 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-(propoxymethyl)phenyl]methyl]urea is sourced from PubChem (CID 78891487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).