1-[4-(5-bromothiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea

C9H9BrN2O2S — CID 19422158

IUPAC1-[4-(5-bromothiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea
SMILESCC(C#Cc1ccc(Br)s1)N(O)C(N)=O
InChIInChI=1S/C9H9BrN2O2S/c1-6(12(14)9(11)13)2-3-7-4-5-8(10)15-7/h4-6,14H,1H3,(H2,11,13)
InChIKeyZDCINJOGYQXXCC-UHFFFAOYSA-N
MW289.15 g/mol
LogP2.02
Rot. Bonds1

About 1-[4-(5-bromothiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea

1-[4-(5-bromothiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea (PubChem CID 19422158) has the molecular formula C9H9BrN2O2S and a molecular weight of 289.15 g/mol. Its IUPAC name is 1-[4-(5-bromothiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[4-(5-bromothiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea
PubChem CID19422158
Molecular FormulaC9H9BrN2O2S
Molecular Weight289.15 g/mol
Exact Mass287.96
IUPAC Name1-[4-(5-bromothiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea
SMILESCC(C#Cc1ccc(Br)s1)N(O)C(N)=O
InChIInChI=1S/C9H9BrN2O2S/c1-6(12(14)9(11)13)2-3-7-4-5-8(10)15-7/h4-6,14H,1H3,(H2,11,13)
InChIKeyZDCINJOGYQXXCC-UHFFFAOYSA-N
XLogP2.02
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.15
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-(5-bromothiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea 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-[4-(5-bromothiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea?
The IUPAC name of 1-[4-(5-bromothiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea (CID 19422158) is 1-[4-(5-bromothiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea.
What is the SMILES notation for 1-[4-(5-bromothiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea?
The canonical SMILES for 1-[4-(5-bromothiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea is CC(C#Cc1ccc(Br)s1)N(O)C(N)=O.
What is the InChIKey of 1-[4-(5-bromothiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea?
The InChIKey is ZDCINJOGYQXXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O2S/c1-6(12(14)9(11)13)2-3-7-4-5-8(10)15-7/h4-6,14H,1H3,(H2,11,13).
What are the key properties of 1-[4-(5-bromothiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea?
1-[4-(5-bromothiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea has a molecular weight of 289.15 g/mol, XLogP of 2.02, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromothiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea is sourced from PubChem (CID 19422158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).