1-[1-(1-benzothiophen-2-yl)ethyl]-3-ethyl-1-hydroxyurea

C13H16N2O2S — CID 10706745

IUPAC1-[1-(1-benzothiophen-2-yl)ethyl]-3-ethyl-1-hydroxyurea
SMILESCCNC(=O)N(O)C(C)c1cc2ccccc2s1
InChIInChI=1S/C13H16N2O2S/c1-3-14-13(16)15(17)9(2)12-8-10-6-4-5-7-11(10)18-12/h4-9,17H,3H2,1-2H3,(H,14,16)
InChIKeyQECDFJOPYQTXGU-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.38
Rot. Bonds3

About 1-[1-(1-benzothiophen-2-yl)ethyl]-3-ethyl-1-hydroxyurea

1-[1-(1-benzothiophen-2-yl)ethyl]-3-ethyl-1-hydroxyurea (PubChem CID 10706745) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 1-[1-(1-benzothiophen-2-yl)ethyl]-3-ethyl-1-hydroxyurea.

Molecular Properties

Compound Name1-[1-(1-benzothiophen-2-yl)ethyl]-3-ethyl-1-hydroxyurea
PubChem CID10706745
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name1-[1-(1-benzothiophen-2-yl)ethyl]-3-ethyl-1-hydroxyurea
SMILESCCNC(=O)N(O)C(C)c1cc2ccccc2s1
InChIInChI=1S/C13H16N2O2S/c1-3-14-13(16)15(17)9(2)12-8-10-6-4-5-7-11(10)18-12/h4-9,17H,3H2,1-2H3,(H,14,16)
InChIKeyQECDFJOPYQTXGU-UHFFFAOYSA-N
XLogP3.38
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.38
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzothiophen-2-yl)ethyl]-3-ethyl-1-hydroxyurea?
The IUPAC name of 1-[1-(1-benzothiophen-2-yl)ethyl]-3-ethyl-1-hydroxyurea (CID 10706745) is 1-[1-(1-benzothiophen-2-yl)ethyl]-3-ethyl-1-hydroxyurea.
What is the SMILES notation for 1-[1-(1-benzothiophen-2-yl)ethyl]-3-ethyl-1-hydroxyurea?
The canonical SMILES for 1-[1-(1-benzothiophen-2-yl)ethyl]-3-ethyl-1-hydroxyurea is CCNC(=O)N(O)C(C)c1cc2ccccc2s1.
What is the InChIKey of 1-[1-(1-benzothiophen-2-yl)ethyl]-3-ethyl-1-hydroxyurea?
The InChIKey is QECDFJOPYQTXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-3-14-13(16)15(17)9(2)12-8-10-6-4-5-7-11(10)18-12/h4-9,17H,3H2,1-2H3,(H,14,16).
What are the key properties of 1-[1-(1-benzothiophen-2-yl)ethyl]-3-ethyl-1-hydroxyurea?
1-[1-(1-benzothiophen-2-yl)ethyl]-3-ethyl-1-hydroxyurea has a molecular weight of 264.35 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzothiophen-2-yl)ethyl]-3-ethyl-1-hydroxyurea is sourced from PubChem (CID 10706745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).