1-hydroxy-1-[1-[4-(2-thiophen-2-ylethynyl)phenyl]ethyl]urea

C15H14N2O2S — CID 15181442

IUPAC1-hydroxy-1-[1-[4-(2-thiophen-2-ylethynyl)phenyl]ethyl]urea
SMILESCC(c1ccc(C#Cc2cccs2)cc1)N(O)C(N)=O
InChIInChI=1S/C15H14N2O2S/c1-11(17(19)15(16)18)13-7-4-12(5-8-13)6-9-14-3-2-10-20-14/h2-5,7-8,10-11,19H,1H3,(H2,16,18)
InChIKeyIYFRWXXGDRIZFX-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.98
Rot. Bonds2

About 1-hydroxy-1-[1-[4-(2-thiophen-2-ylethynyl)phenyl]ethyl]urea

1-hydroxy-1-[1-[4-(2-thiophen-2-ylethynyl)phenyl]ethyl]urea (PubChem CID 15181442) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 1-hydroxy-1-[1-[4-(2-thiophen-2-ylethynyl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-hydroxy-1-[1-[4-(2-thiophen-2-ylethynyl)phenyl]ethyl]urea
PubChem CID15181442
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name1-hydroxy-1-[1-[4-(2-thiophen-2-ylethynyl)phenyl]ethyl]urea
SMILESCC(c1ccc(C#Cc2cccs2)cc1)N(O)C(N)=O
InChIInChI=1S/C15H14N2O2S/c1-11(17(19)15(16)18)13-7-4-12(5-8-13)6-9-14-3-2-10-20-14/h2-5,7-8,10-11,19H,1H3,(H2,16,18)
InChIKeyIYFRWXXGDRIZFX-UHFFFAOYSA-N
XLogP2.98
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.98
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-[1-[4-(2-thiophen-2-ylethynyl)phenyl]ethyl]urea?
The IUPAC name of 1-hydroxy-1-[1-[4-(2-thiophen-2-ylethynyl)phenyl]ethyl]urea (CID 15181442) is 1-hydroxy-1-[1-[4-(2-thiophen-2-ylethynyl)phenyl]ethyl]urea.
What is the SMILES notation for 1-hydroxy-1-[1-[4-(2-thiophen-2-ylethynyl)phenyl]ethyl]urea?
The canonical SMILES for 1-hydroxy-1-[1-[4-(2-thiophen-2-ylethynyl)phenyl]ethyl]urea is CC(c1ccc(C#Cc2cccs2)cc1)N(O)C(N)=O.
What is the InChIKey of 1-hydroxy-1-[1-[4-(2-thiophen-2-ylethynyl)phenyl]ethyl]urea?
The InChIKey is IYFRWXXGDRIZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-11(17(19)15(16)18)13-7-4-12(5-8-13)6-9-14-3-2-10-20-14/h2-5,7-8,10-11,19H,1H3,(H2,16,18).
What are the key properties of 1-hydroxy-1-[1-[4-(2-thiophen-2-ylethynyl)phenyl]ethyl]urea?
1-hydroxy-1-[1-[4-(2-thiophen-2-ylethynyl)phenyl]ethyl]urea has a molecular weight of 286.36 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-[1-[4-(2-thiophen-2-ylethynyl)phenyl]ethyl]urea is sourced from PubChem (CID 15181442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).