2-ethylsulfinyl-N-(1H-imidazol-2-ylmethyl)ethanamine

C8H15N3OS — CID 115632381

IUPAC2-ethylsulfinyl-N-(1H-imidazol-2-ylmethyl)ethanamine
SMILESCCS(=O)CCNCc1ncc[nH]1
InChIInChI=1S/C8H15N3OS/c1-2-13(12)6-5-9-7-8-10-3-4-11-8/h3-4,9H,2,5-7H2,1H3,(H,10,11)
InChIKeyDAGPLABKVJAUAA-UHFFFAOYSA-N
MW201.29 g/mol
LogP0.27
Rot. Bonds6

About 2-ethylsulfinyl-N-(1H-imidazol-2-ylmethyl)ethanamine

2-ethylsulfinyl-N-(1H-imidazol-2-ylmethyl)ethanamine (PubChem CID 115632381) has the molecular formula C8H15N3OS and a molecular weight of 201.29 g/mol. Its IUPAC name is 2-ethylsulfinyl-N-(1H-imidazol-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-ethylsulfinyl-N-(1H-imidazol-2-ylmethyl)ethanamine
PubChem CID115632381
Molecular FormulaC8H15N3OS
Molecular Weight201.29 g/mol
Exact Mass201.09
IUPAC Name2-ethylsulfinyl-N-(1H-imidazol-2-ylmethyl)ethanamine
SMILESCCS(=O)CCNCc1ncc[nH]1
InChIInChI=1S/C8H15N3OS/c1-2-13(12)6-5-9-7-8-10-3-4-11-8/h3-4,9H,2,5-7H2,1H3,(H,10,11)
InChIKeyDAGPLABKVJAUAA-UHFFFAOYSA-N
XLogP0.27
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 50.27
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-(1H-imidazol-2-ylmethyl)-2-methylsulfanylethanamine
CID 63001194
N-[3-(1H-imidazol-2-ylmethylamino)propyl]ethanesulfonamide
CID 119111794
3-(1H-imidazol-2-ylmethylamino)propane-1-sulfonic acid
CID 82676006
3-[hydroxy(dimethoxy)silyl]-N-(1H-imidazol-2-ylmethyl)propan-1-amine
CID 147408863
2,2-diethyl-N-(1H-imidazol-2-ylmethyl)butan-1-amine
CID 115694922
4-(1H-imidazol-2-ylmethylamino)butan-1-ol
CID 106840602
3,3,3-trifluoro-N-(1H-imidazol-2-ylmethyl)propan-1-amine
CID 63226322
N,N-diethyl-4-(1H-imidazol-2-ylmethylamino)butanamide
CID 119111442
2-tert-butylsulfanyl-N-(1H-imidazol-2-ylmethyl)ethanamine
CID 115618886
1-[3,5-bis[(1H-imidazol-2-ylmethylamino)methyl]-2,4,6-trimethylphenyl]-N-(1H-imidazol-2-ylmethyl)methanamine
CID 72697709
N-(1H-imidazol-2-ylmethyl)-2-methylpropan-1-amine
CID 46784320
5-(1H-imidazol-2-ylmethylamino)-2,2-dimethylpentan-1-ol
CID 111467371

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfinyl-N-(1H-imidazol-2-ylmethyl)ethanamine?
The IUPAC name of 2-ethylsulfinyl-N-(1H-imidazol-2-ylmethyl)ethanamine (CID 115632381) is 2-ethylsulfinyl-N-(1H-imidazol-2-ylmethyl)ethanamine.
What is the SMILES notation for 2-ethylsulfinyl-N-(1H-imidazol-2-ylmethyl)ethanamine?
The canonical SMILES for 2-ethylsulfinyl-N-(1H-imidazol-2-ylmethyl)ethanamine is CCS(=O)CCNCc1ncc[nH]1.
What is the InChIKey of 2-ethylsulfinyl-N-(1H-imidazol-2-ylmethyl)ethanamine?
The InChIKey is DAGPLABKVJAUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3OS/c1-2-13(12)6-5-9-7-8-10-3-4-11-8/h3-4,9H,2,5-7H2,1H3,(H,10,11).
What are the key properties of 2-ethylsulfinyl-N-(1H-imidazol-2-ylmethyl)ethanamine?
2-ethylsulfinyl-N-(1H-imidazol-2-ylmethyl)ethanamine has a molecular weight of 201.29 g/mol, XLogP of 0.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfinyl-N-(1H-imidazol-2-ylmethyl)ethanamine is sourced from PubChem (CID 115632381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).