3-[2-[1-(1-benzothiophen-2-yl)ethylamino]ethyl]-1,1-dimethylurea

C15H21N3OS — CID 114910040

IUPAC3-[2-[1-(1-benzothiophen-2-yl)ethylamino]ethyl]-1,1-dimethylurea
SMILESCC(NCCNC(=O)N(C)C)c1cc2ccccc2s1
InChIInChI=1S/C15H21N3OS/c1-11(16-8-9-17-15(19)18(2)3)14-10-12-6-4-5-7-13(12)20-14/h4-7,10-11,16H,8-9H2,1-3H3,(H,17,19)
InChIKeyLUMANJURPOKKEF-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.82
Rot. Bonds5

About 3-[2-[1-(1-benzothiophen-2-yl)ethylamino]ethyl]-1,1-dimethylurea

3-[2-[1-(1-benzothiophen-2-yl)ethylamino]ethyl]-1,1-dimethylurea (PubChem CID 114910040) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 3-[2-[1-(1-benzothiophen-2-yl)ethylamino]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[1-(1-benzothiophen-2-yl)ethylamino]ethyl]-1,1-dimethylurea
PubChem CID114910040
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name3-[2-[1-(1-benzothiophen-2-yl)ethylamino]ethyl]-1,1-dimethylurea
SMILESCC(NCCNC(=O)N(C)C)c1cc2ccccc2s1
InChIInChI=1S/C15H21N3OS/c1-11(16-8-9-17-15(19)18(2)3)14-10-12-6-4-5-7-13(12)20-14/h4-7,10-11,16H,8-9H2,1-3H3,(H,17,19)
InChIKeyLUMANJURPOKKEF-UHFFFAOYSA-N
XLogP2.82
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[1-(1-benzothiophen-2-yl)ethylamino]ethyl]cyclopropanecarboxamide
CID 114910077
5-[1-(1-benzothiophen-2-yl)ethylamino]pentan-1-ol
CID 104579334
1-(1-benzothiophen-2-yl)-N-(2-methoxyethyl)ethanamine
CID 114983148
3-[2-[1-(2-hydroxyphenyl)ethylamino]ethyl]-1,1-dimethylurea
CID 83116843
N-[1-(1-benzothiophen-2-yl)ethyl]-3-methoxypropan-1-amine
CID 114983145
(2S,5S)-5-[[[(1S)-1-(1-benzothiophen-2-yl)ethyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide
CID 129429860
1-(1-benzothiophen-2-yl)-N-methoxyethanamine
CID 114910021
1-(1-benzothiophen-2-yl)-N-[(2-ethylphenyl)methyl]ethanamine
CID 114909932
1-[1-(1-benzothiophen-2-yl)ethylamino]butan-2-ol
CID 113429047
1-(1-benzothiophen-2-yl)-N-[2-(4-chlorophenyl)ethyl]ethanamine
CID 114909642
2-[1-(1-benzothiophen-2-yl)ethylamino]-N-ethylpropanamide
CID 114909718
N-[1-(1-benzothiophen-2-yl)ethyl]prop-2-en-1-amine
CID 104579324

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(1-benzothiophen-2-yl)ethylamino]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[1-(1-benzothiophen-2-yl)ethylamino]ethyl]-1,1-dimethylurea (CID 114910040) is 3-[2-[1-(1-benzothiophen-2-yl)ethylamino]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[1-(1-benzothiophen-2-yl)ethylamino]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[1-(1-benzothiophen-2-yl)ethylamino]ethyl]-1,1-dimethylurea is CC(NCCNC(=O)N(C)C)c1cc2ccccc2s1.
What is the InChIKey of 3-[2-[1-(1-benzothiophen-2-yl)ethylamino]ethyl]-1,1-dimethylurea?
The InChIKey is LUMANJURPOKKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-11(16-8-9-17-15(19)18(2)3)14-10-12-6-4-5-7-13(12)20-14/h4-7,10-11,16H,8-9H2,1-3H3,(H,17,19).
What are the key properties of 3-[2-[1-(1-benzothiophen-2-yl)ethylamino]ethyl]-1,1-dimethylurea?
3-[2-[1-(1-benzothiophen-2-yl)ethylamino]ethyl]-1,1-dimethylurea has a molecular weight of 291.42 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(1-benzothiophen-2-yl)ethylamino]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 114910040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).