ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate

C15H27N3O2S2 — CID 155934072

IUPACethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate
SMILESCCOC(=O)n1cnc(CN(CCSCC)CCSCC)c1
InChIInChI=1S/C15H27N3O2S2/c1-4-20-15(19)18-12-14(16-13-18)11-17(7-9-21-5-2)8-10-22-6-3/h12-13H,4-11H2,1-3H3
InChIKeyGHGZAKUTTHERGB-UHFFFAOYSA-N
MW345.53 g/mol
LogP3.20
Rot. Bonds11

About ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate

ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate (PubChem CID 155934072) has the molecular formula C15H27N3O2S2 and a molecular weight of 345.53 g/mol. Its IUPAC name is ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate
PubChem CID155934072
Molecular FormulaC15H27N3O2S2
Molecular Weight345.53 g/mol
Exact Mass345.15
IUPAC Nameethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate
SMILESCCOC(=O)n1cnc(CN(CCSCC)CCSCC)c1
InChIInChI=1S/C15H27N3O2S2/c1-4-20-15(19)18-12-14(16-13-18)11-17(7-9-21-5-2)8-10-22-6-3/h12-13H,4-11H2,1-3H3
InChIKeyGHGZAKUTTHERGB-UHFFFAOYSA-N
XLogP3.20
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-methyl-N-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate
CID 15065568
Ethyl 4-methyl-1h-imidazole-1-carboxylate
CID 237335
1-Isobutoxycarbonyl-4(5)-methylimidazole
CID 6421291
2-[2-[(2-Methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate
CID 155934068
2-(2-Aminoethoxy)ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate
CID 155934069
ethyl 4-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-1-piperazinecarboxylate
CID 28732182
Ethyl 2-ethyl-4-methylimidazole-1-carboxylate
CID 15557014
4-Methyl-1-[2-(tritiomethylsulfanyl)ethoxymethyl]imidazole
CID 58665121
1-(4-Methylimidazol-1-yl)-2-methylsulfanylethanone
CID 59104164
Butyl 4-[(1-methylimidazol-4-yl)methyl]piperazine-1-carboxylate
CID 91296300
3-[(1-Methylimidazol-4-yl)methyl]-1,3-oxazolidin-2-one
CID 137453684
Tert-butyl 5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(thian-4-yl)imidazole-1-carboxylate
CID 139574465

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate?
The IUPAC name of ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate (CID 155934072) is ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate.
What is the SMILES notation for ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate?
The canonical SMILES for ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate is CCOC(=O)n1cnc(CN(CCSCC)CCSCC)c1.
What is the InChIKey of ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate?
The InChIKey is GHGZAKUTTHERGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2S2/c1-4-20-15(19)18-12-14(16-13-18)11-17(7-9-21-5-2)8-10-22-6-3/h12-13H,4-11H2,1-3H3.
What are the key properties of ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate?
ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate has a molecular weight of 345.53 g/mol, XLogP of 3.20, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate is sourced from PubChem (CID 155934072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).