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

C12H14N2O2S — CID 10562635

IUPAC3-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-1-methylurea
SMILESCC(NC(=O)N(C)O)c1cc2ccccc2s1
InChIInChI=1S/C12H14N2O2S/c1-8(13-12(15)14(2)16)11-7-9-5-3-4-6-10(9)17-11/h3-8,16H,1-2H3,(H,13,15)
InChIKeyKCFWLECYMSLCCC-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.99
Rot. Bonds2

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

3-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-1-methylurea (PubChem CID 10562635) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-1-methylurea.

Molecular Properties

Compound Name3-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-1-methylurea
PubChem CID10562635
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name3-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-1-methylurea
SMILESCC(NC(=O)N(C)O)c1cc2ccccc2s1
InChIInChI=1S/C12H14N2O2S/c1-8(13-12(15)14(2)16)11-7-9-5-3-4-6-10(9)17-11/h3-8,16H,1-2H3,(H,13,15)
InChIKeyKCFWLECYMSLCCC-UHFFFAOYSA-N
XLogP2.99
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.99
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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Related Compounds

Zileuton
CID 60490
Zileuton, (S)-
CID 10220327
N-[3-(1-benzothien-2-yl)-1-methylprop-2-ynyl]-N-hydroxyurea
CID 4143121
N-(1-Benzo[b]thiophen-2-yl-ethyl)-N-hydroxy-acetamide
CID 5061934
N-[1-(1-benzothien-2-yl)ethyl]-N-hydroxy-N''-methylurea
CID 9878198
N-[1-(1-benzothien-2-yl)ethyl]-N-hydroxy-N'',N''-dimethylurea
CID 9899979
N-[1-(5-fluoro-1-benzothien-2-yl)ethyl]-N-hydroxyurea
CID 9921313
N'-carbamoyl-N-hydroxy-N-[1-(benzo[b]thien-2-yl)ethyl]urea
CID 10516789
N-[1-(5-benzylthien-2-yl)ethyl]-N-hydroxyurea
CID 10660093
1-[1-(1-Benzothiophen-2-YL)ethyl]-3-ethyl-1-hydroxyurea
CID 10706745
N-hydroxy-N-[1-(5-phenylthien-2-yl)ethyl]urea
CID 10801450
N-[1-(1-benzothien-2-yl)ethyl]-N-hydroxythiourea
CID 10848438

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-1-methylurea?
The IUPAC name of 3-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-1-methylurea (CID 10562635) is 3-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-1-methylurea.
What is the SMILES notation for 3-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-1-methylurea?
The canonical SMILES for 3-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-1-methylurea is CC(NC(=O)N(C)O)c1cc2ccccc2s1.
What is the InChIKey of 3-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-1-methylurea?
The InChIKey is KCFWLECYMSLCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-8(13-12(15)14(2)16)11-7-9-5-3-4-6-10(9)17-11/h3-8,16H,1-2H3,(H,13,15).
What are the key properties of 3-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-1-methylurea?
3-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-1-methylurea has a molecular weight of 250.32 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-1-methylurea is sourced from PubChem (CID 10562635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).