1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-(2-hydroxyethyl)urea

C13H16N2O3S — CID 10779135

IUPAC1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-(2-hydroxyethyl)urea
SMILESCC(c1cc2ccccc2s1)N(O)C(=O)NCCO
InChIInChI=1S/C13H16N2O3S/c1-9(15(18)13(17)14-6-7-16)12-8-10-4-2-3-5-11(10)19-12/h2-5,8-9,16,18H,6-7H2,1H3,(H,14,17)
InChIKeyXFFOHYIARWNWEB-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.36
Rot. Bonds4

About 1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-(2-hydroxyethyl)urea

1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-(2-hydroxyethyl)urea (PubChem CID 10779135) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-(2-hydroxyethyl)urea
PubChem CID10779135
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-(2-hydroxyethyl)urea
SMILESCC(c1cc2ccccc2s1)N(O)C(=O)NCCO
InChIInChI=1S/C13H16N2O3S/c1-9(15(18)13(17)14-6-7-16)12-8-10-4-2-3-5-11(10)19-12/h2-5,8-9,16,18H,6-7H2,1H3,(H,14,17)
InChIKeyXFFOHYIARWNWEB-UHFFFAOYSA-N
XLogP2.36
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-(2-hydroxyethyl)urea?
The IUPAC name of 1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-(2-hydroxyethyl)urea (CID 10779135) is 1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-(2-hydroxyethyl)urea?
The canonical SMILES for 1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-(2-hydroxyethyl)urea is CC(c1cc2ccccc2s1)N(O)C(=O)NCCO.
What is the InChIKey of 1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-(2-hydroxyethyl)urea?
The InChIKey is XFFOHYIARWNWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-9(15(18)13(17)14-6-7-16)12-8-10-4-2-3-5-11(10)19-12/h2-5,8-9,16,18H,6-7H2,1H3,(H,14,17).
What are the key properties of 1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-(2-hydroxyethyl)urea?
1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-(2-hydroxyethyl)urea has a molecular weight of 280.35 g/mol, XLogP of 2.36, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-(2-hydroxyethyl)urea is sourced from PubChem (CID 10779135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).