methyl N-ethyl-N'-[2-[2-[(N-ethyl-C-methylsulfanylcarbonimidoyl)amino]ethoxy]ethyl]carbamimidothioate;dihydroiodide

C12H28I2N4OS2 — CID 176542156

IUPACmethyl N-ethyl-N'-[2-[2-[(N-ethyl-C-methylsulfanylcarbonimidoyl)amino]ethoxy]ethyl]carbamimidothioate;dihydroiodide
SMILESCC/N=C(/NCCOCC/N=C(/NCC)SC)SC.I.I
InChIInChI=1S/C12H26N4OS2.2HI/c1-5-13-11(18-3)15-7-9-17-10-8-16-12(19-4)14-6-2;;/h5-10H2,1-4H3,(H,13,15)(H,14,16);2*1H
InChIKeyLTXLMRKYUSIYAL-UHFFFAOYSA-N
MW562.33 g/mol
LogP2.90
Rot. Bonds8

About methyl N-ethyl-N'-[2-[2-[(N-ethyl-C-methylsulfanylcarbonimidoyl)amino]ethoxy]ethyl]carbamimidothioate;dihydroiodide

methyl N-ethyl-N'-[2-[2-[(N-ethyl-C-methylsulfanylcarbonimidoyl)amino]ethoxy]ethyl]carbamimidothioate;dihydroiodide (PubChem CID 176542156) has the molecular formula C12H28I2N4OS2 and a molecular weight of 562.33 g/mol. Its IUPAC name is methyl N-ethyl-N'-[2-[2-[(N-ethyl-C-methylsulfanylcarbonimidoyl)amino]ethoxy]ethyl]carbamimidothioate;dihydroiodide.

Molecular Properties

Compound Namemethyl N-ethyl-N'-[2-[2-[(N-ethyl-C-methylsulfanylcarbonimidoyl)amino]ethoxy]ethyl]carbamimidothioate;dihydroiodide
PubChem CID176542156
Molecular FormulaC12H28I2N4OS2
Molecular Weight562.33 g/mol
Exact Mass561.98
IUPAC Namemethyl N-ethyl-N'-[2-[2-[(N-ethyl-C-methylsulfanylcarbonimidoyl)amino]ethoxy]ethyl]carbamimidothioate;dihydroiodide
SMILESCC/N=C(/NCCOCC/N=C(/NCC)SC)SC.I.I
InChIInChI=1S/C12H26N4OS2.2HI/c1-5-13-11(18-3)15-7-9-17-10-8-16-12(19-4)14-6-2;;/h5-10H2,1-4H3,(H,13,15)(H,14,16);2*1H
InChIKeyLTXLMRKYUSIYAL-UHFFFAOYSA-N
XLogP2.90
TPSA58.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.33
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl N-ethyl-N'-[2-[2-[(N-ethyl-C-methylsulfanylcarbonimidoyl)amino]ethoxy]ethyl]carbamimidothioate;dihydroiodide with MolForge

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Related Compounds

3,4,7,8-Tetrahydro-5-(methylthio)-2H-1,4,6-oxadiazocine monohydriodide
CID 12948957
methyl N-ethyl-N'-[2-[2-[[ethylamino(methylsulfanyl)methylidene]amino]ethoxy]ethyl]carbamimidothioate
CID 4084969
5-methylsulfanyl-3,4,7,8-tetrahydro-2H-1,4,6-oxadiazocine
CID 12739154
methyl N-ethyl-N'-[2-[2-[[ethylamino(methylsulfanyl)methylidene]amino]ethoxy]ethyl]carbamimidothioate;dihydroiodide
CID 22695690
methyl N-ethyl-N'-[2-[2-[(N-ethyl-C-methylsulfanylcarbonimidoyl)amino]ethoxy]ethyl]carbamimidothioate
CID 176542155

Frequently Asked Questions

What is the IUPAC name of methyl N-ethyl-N'-[2-[2-[(N-ethyl-C-methylsulfanylcarbonimidoyl)amino]ethoxy]ethyl]carbamimidothioate;dihydroiodide?
The IUPAC name of methyl N-ethyl-N'-[2-[2-[(N-ethyl-C-methylsulfanylcarbonimidoyl)amino]ethoxy]ethyl]carbamimidothioate;dihydroiodide (CID 176542156) is methyl N-ethyl-N'-[2-[2-[(N-ethyl-C-methylsulfanylcarbonimidoyl)amino]ethoxy]ethyl]carbamimidothioate;dihydroiodide.
What is the SMILES notation for methyl N-ethyl-N'-[2-[2-[(N-ethyl-C-methylsulfanylcarbonimidoyl)amino]ethoxy]ethyl]carbamimidothioate;dihydroiodide?
The canonical SMILES for methyl N-ethyl-N'-[2-[2-[(N-ethyl-C-methylsulfanylcarbonimidoyl)amino]ethoxy]ethyl]carbamimidothioate;dihydroiodide is CC/N=C(/NCCOCC/N=C(/NCC)SC)SC.I.I.
What is the InChIKey of methyl N-ethyl-N'-[2-[2-[(N-ethyl-C-methylsulfanylcarbonimidoyl)amino]ethoxy]ethyl]carbamimidothioate;dihydroiodide?
The InChIKey is LTXLMRKYUSIYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4OS2.2HI/c1-5-13-11(18-3)15-7-9-17-10-8-16-12(19-4)14-6-2;;/h5-10H2,1-4H3,(H,13,15)(H,14,16);2*1H.
What are the key properties of methyl N-ethyl-N'-[2-[2-[(N-ethyl-C-methylsulfanylcarbonimidoyl)amino]ethoxy]ethyl]carbamimidothioate;dihydroiodide?
methyl N-ethyl-N'-[2-[2-[(N-ethyl-C-methylsulfanylcarbonimidoyl)amino]ethoxy]ethyl]carbamimidothioate;dihydroiodide has a molecular weight of 562.33 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-ethyl-N'-[2-[2-[(N-ethyl-C-methylsulfanylcarbonimidoyl)amino]ethoxy]ethyl]carbamimidothioate;dihydroiodide is sourced from PubChem (CID 176542156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).