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

C12H26N4OS2 — CID 176542155

IUPACmethyl N-ethyl-N'-[2-[2-[(N-ethyl-C-methylsulfanylcarbonimidoyl)amino]ethoxy]ethyl]carbamimidothioate
SMILESCC/N=C(/NCCOCC/N=C(/NCC)SC)SC
InChIInChI=1S/C12H26N4OS2/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)
InChIKeyCZNMUJWXDZKNKE-UHFFFAOYSA-N
MW306.50 g/mol
LogP1.66
Rot. Bonds8

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

methyl N-ethyl-N'-[2-[2-[(N-ethyl-C-methylsulfanylcarbonimidoyl)amino]ethoxy]ethyl]carbamimidothioate (PubChem CID 176542155) has the molecular formula C12H26N4OS2 and a molecular weight of 306.50 g/mol. Its IUPAC name is methyl N-ethyl-N'-[2-[2-[(N-ethyl-C-methylsulfanylcarbonimidoyl)amino]ethoxy]ethyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-ethyl-N'-[2-[2-[(N-ethyl-C-methylsulfanylcarbonimidoyl)amino]ethoxy]ethyl]carbamimidothioate
PubChem CID176542155
Molecular FormulaC12H26N4OS2
Molecular Weight306.50 g/mol
Exact Mass306.15
IUPAC Namemethyl N-ethyl-N'-[2-[2-[(N-ethyl-C-methylsulfanylcarbonimidoyl)amino]ethoxy]ethyl]carbamimidothioate
SMILESCC/N=C(/NCCOCC/N=C(/NCC)SC)SC
InChIInChI=1S/C12H26N4OS2/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)
InChIKeyCZNMUJWXDZKNKE-UHFFFAOYSA-N
XLogP1.66
TPSA58.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.50
LogP ≤ 51.66
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-ethyl-N'-[2-[2-[(N-ethyl-C-methylsulfanylcarbonimidoyl)amino]ethoxy]ethyl]carbamimidothioate?
The IUPAC name of methyl N-ethyl-N'-[2-[2-[(N-ethyl-C-methylsulfanylcarbonimidoyl)amino]ethoxy]ethyl]carbamimidothioate (CID 176542155) is methyl N-ethyl-N'-[2-[2-[(N-ethyl-C-methylsulfanylcarbonimidoyl)amino]ethoxy]ethyl]carbamimidothioate.
What is the SMILES notation for methyl N-ethyl-N'-[2-[2-[(N-ethyl-C-methylsulfanylcarbonimidoyl)amino]ethoxy]ethyl]carbamimidothioate?
The canonical SMILES for methyl N-ethyl-N'-[2-[2-[(N-ethyl-C-methylsulfanylcarbonimidoyl)amino]ethoxy]ethyl]carbamimidothioate is CC/N=C(/NCCOCC/N=C(/NCC)SC)SC.
What is the InChIKey of methyl N-ethyl-N'-[2-[2-[(N-ethyl-C-methylsulfanylcarbonimidoyl)amino]ethoxy]ethyl]carbamimidothioate?
The InChIKey is CZNMUJWXDZKNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4OS2/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).
What are the key properties of methyl N-ethyl-N'-[2-[2-[(N-ethyl-C-methylsulfanylcarbonimidoyl)amino]ethoxy]ethyl]carbamimidothioate?
methyl N-ethyl-N'-[2-[2-[(N-ethyl-C-methylsulfanylcarbonimidoyl)amino]ethoxy]ethyl]carbamimidothioate has a molecular weight of 306.50 g/mol, XLogP of 1.66, 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 is sourced from PubChem (CID 176542155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).