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

C13H24N4O2S2 — CID 169177918

IUPACamino 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate
SMILESCCSCCN(CCSCC)Cc1cn(C(=O)ON)cn1
InChIInChI=1S/C13H24N4O2S2/c1-3-20-7-5-16(6-8-21-4-2)9-12-10-17(11-15-12)13(18)19-14/h10-11H,3-9,14H2,1-2H3
InChIKeyAWCFYLSXYFEVMR-UHFFFAOYSA-N
MW332.50 g/mol
LogP2.05
Rot. Bonds10

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

amino 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate (PubChem CID 169177918) has the molecular formula C13H24N4O2S2 and a molecular weight of 332.50 g/mol. Its IUPAC name is amino 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate.

Molecular Properties

Compound Nameamino 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate
PubChem CID169177918
Molecular FormulaC13H24N4O2S2
Molecular Weight332.50 g/mol
Exact Mass332.13
IUPAC Nameamino 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate
SMILESCCSCCN(CCSCC)Cc1cn(C(=O)ON)cn1
InChIInChI=1S/C13H24N4O2S2/c1-3-20-7-5-16(6-8-21-4-2)9-12-10-17(11-15-12)13(18)19-14/h10-11H,3-9,14H2,1-2H3
InChIKeyAWCFYLSXYFEVMR-UHFFFAOYSA-N
XLogP2.05
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.50
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of amino 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate?
The IUPAC name of amino 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate (CID 169177918) is amino 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate.
What is the SMILES notation for amino 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate?
The canonical SMILES for amino 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate is CCSCCN(CCSCC)Cc1cn(C(=O)ON)cn1.
What is the InChIKey of amino 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate?
The InChIKey is AWCFYLSXYFEVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2S2/c1-3-20-7-5-16(6-8-21-4-2)9-12-10-17(11-15-12)13(18)19-14/h10-11H,3-9,14H2,1-2H3.
What are the key properties of amino 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate?
amino 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate has a molecular weight of 332.50 g/mol, XLogP of 2.05, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for amino 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate is sourced from PubChem (CID 169177918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).