2-ethylsulfinyl-N-[(3-methylimidazol-4-yl)methyl]ethanamine

C9H17N3OS — CID 115632286

IUPAC2-ethylsulfinyl-N-[(3-methylimidazol-4-yl)methyl]ethanamine
SMILESCCS(=O)CCNCc1cncn1C
InChIInChI=1S/C9H17N3OS/c1-3-14(13)5-4-10-6-9-7-11-8-12(9)2/h7-8,10H,3-6H2,1-2H3
InChIKeyPFEAMNVFNMSERD-UHFFFAOYSA-N
MW215.32 g/mol
LogP0.28
Rot. Bonds6

About 2-ethylsulfinyl-N-[(3-methylimidazol-4-yl)methyl]ethanamine

2-ethylsulfinyl-N-[(3-methylimidazol-4-yl)methyl]ethanamine (PubChem CID 115632286) has the molecular formula C9H17N3OS and a molecular weight of 215.32 g/mol. Its IUPAC name is 2-ethylsulfinyl-N-[(3-methylimidazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-ethylsulfinyl-N-[(3-methylimidazol-4-yl)methyl]ethanamine
PubChem CID115632286
Molecular FormulaC9H17N3OS
Molecular Weight215.32 g/mol
Exact Mass215.11
IUPAC Name2-ethylsulfinyl-N-[(3-methylimidazol-4-yl)methyl]ethanamine
SMILESCCS(=O)CCNCc1cncn1C
InChIInChI=1S/C9H17N3OS/c1-3-14(13)5-4-10-6-9-7-11-8-12(9)2/h7-8,10H,3-6H2,1-2H3
InChIKeyPFEAMNVFNMSERD-UHFFFAOYSA-N
XLogP0.28
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[(3-methylimidazol-4-yl)methyl]-N-propylpropane-1,3-diamine
CID 103510884
N-ethyl-N'-[(3-methylimidazol-4-yl)methyl]propane-1,3-diamine
CID 103510883
N-[(3-methylimidazol-4-yl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 63031421
3,3,3-trifluoro-N-[(3-methylimidazol-4-yl)methyl]propan-1-amine
CID 66116451
(E)-N-[(3-methylimidazol-4-yl)methyl]pent-3-en-1-amine
CID 115628974
2-cyclopropyl-N-[(3-methylimidazol-4-yl)methyl]ethanamine
CID 66118770
3-butoxy-N-[(3-methylimidazol-4-yl)methyl]propan-1-amine
CID 115606778
N-[(3-methylimidazol-4-yl)methyl]-2-phenylethanamine
CID 53397214
N-[(3-methylimidazol-4-yl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 62997683
N-[(3-methylimidazol-4-yl)methyl]-3-phenylpropan-1-amine
CID 63000421
N-ethyl-N-methyl-2-[(3-methylimidazol-4-yl)methylamino]acetamide
CID 104923403
2-[(3-methylimidazol-4-yl)methylamino]-N-propan-2-ylacetamide
CID 62999572

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfinyl-N-[(3-methylimidazol-4-yl)methyl]ethanamine?
The IUPAC name of 2-ethylsulfinyl-N-[(3-methylimidazol-4-yl)methyl]ethanamine (CID 115632286) is 2-ethylsulfinyl-N-[(3-methylimidazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 2-ethylsulfinyl-N-[(3-methylimidazol-4-yl)methyl]ethanamine?
The canonical SMILES for 2-ethylsulfinyl-N-[(3-methylimidazol-4-yl)methyl]ethanamine is CCS(=O)CCNCc1cncn1C.
What is the InChIKey of 2-ethylsulfinyl-N-[(3-methylimidazol-4-yl)methyl]ethanamine?
The InChIKey is PFEAMNVFNMSERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3OS/c1-3-14(13)5-4-10-6-9-7-11-8-12(9)2/h7-8,10H,3-6H2,1-2H3.
What are the key properties of 2-ethylsulfinyl-N-[(3-methylimidazol-4-yl)methyl]ethanamine?
2-ethylsulfinyl-N-[(3-methylimidazol-4-yl)methyl]ethanamine has a molecular weight of 215.32 g/mol, XLogP of 0.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfinyl-N-[(3-methylimidazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 115632286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).