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

C14H25N3O2S2 — CID 170206107

IUPACmethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate
SMILESCCSCCN(CCSCC)Cc1cn(C(=O)OC)cn1
InChIInChI=1S/C14H25N3O2S2/c1-4-20-8-6-16(7-9-21-5-2)10-13-11-17(12-15-13)14(18)19-3/h11-12H,4-10H2,1-3H3
InChIKeyAJXPKNAQIIHYCC-UHFFFAOYSA-N
MW331.51 g/mol
LogP2.81
Rot. Bonds10

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

methyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate (PubChem CID 170206107) has the molecular formula C14H25N3O2S2 and a molecular weight of 331.51 g/mol. Its IUPAC name is methyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate
PubChem CID170206107
Molecular FormulaC14H25N3O2S2
Molecular Weight331.51 g/mol
Exact Mass331.14
IUPAC Namemethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate
SMILESCCSCCN(CCSCC)Cc1cn(C(=O)OC)cn1
InChIInChI=1S/C14H25N3O2S2/c1-4-20-8-6-16(7-9-21-5-2)10-13-11-17(12-15-13)14(18)19-3/h11-12H,4-10H2,1-3H3
InChIKeyAJXPKNAQIIHYCC-UHFFFAOYSA-N
XLogP2.81
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.51
LogP ≤ 52.81
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate?
The IUPAC name of methyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate (CID 170206107) is methyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate.
What is the SMILES notation for methyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate?
The canonical SMILES for methyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate is CCSCCN(CCSCC)Cc1cn(C(=O)OC)cn1.
What is the InChIKey of methyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate?
The InChIKey is AJXPKNAQIIHYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2S2/c1-4-20-8-6-16(7-9-21-5-2)10-13-11-17(12-15-13)14(18)19-3/h11-12H,4-10H2,1-3H3.
What are the key properties of methyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate?
methyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate has a molecular weight of 331.51 g/mol, XLogP of 2.81, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate is sourced from PubChem (CID 170206107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).