carbamimidoyl-ethoxycarbonyl-methylsulfanium

C5H11N2O2S+ — CID 172815481

IUPACcarbamimidoyl-ethoxycarbonyl-methylsulfanium
SMILES[H]/N=C(\N)[S+](C)C(=O)OCC
InChIInChI=1S/C5H11N2O2S/c1-3-9-5(8)10(2)4(6)7/h3H2,1-2H3,(H3,6,7)/q+1
InChIKeySTDLEUFSEDAQSG-UHFFFAOYSA-N
MW163.22 g/mol
LogP0.28
Rot. Bonds1

About carbamimidoyl-ethoxycarbonyl-methylsulfanium

carbamimidoyl-ethoxycarbonyl-methylsulfanium (PubChem CID 172815481) has the molecular formula C5H11N2O2S+ and a molecular weight of 163.22 g/mol. Its IUPAC name is carbamimidoyl-ethoxycarbonyl-methylsulfanium.

Molecular Properties

Compound Namecarbamimidoyl-ethoxycarbonyl-methylsulfanium
PubChem CID172815481
Molecular FormulaC5H11N2O2S+
Molecular Weight163.22 g/mol
Exact Mass163.05
IUPAC Namecarbamimidoyl-ethoxycarbonyl-methylsulfanium
SMILES[H]/N=C(\N)[S+](C)C(=O)OCC
InChIInChI=1S/C5H11N2O2S/c1-3-9-5(8)10(2)4(6)7/h3H2,1-2H3,(H3,6,7)/q+1
InChIKeySTDLEUFSEDAQSG-UHFFFAOYSA-N
XLogP0.28
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbamimidoyl-ethoxycarbonyl-methylsulfanium?
The IUPAC name of carbamimidoyl-ethoxycarbonyl-methylsulfanium (CID 172815481) is carbamimidoyl-ethoxycarbonyl-methylsulfanium.
What is the SMILES notation for carbamimidoyl-ethoxycarbonyl-methylsulfanium?
The canonical SMILES for carbamimidoyl-ethoxycarbonyl-methylsulfanium is [H]/N=C(\N)[S+](C)C(=O)OCC.
What is the InChIKey of carbamimidoyl-ethoxycarbonyl-methylsulfanium?
The InChIKey is STDLEUFSEDAQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N2O2S/c1-3-9-5(8)10(2)4(6)7/h3H2,1-2H3,(H3,6,7)/q+1.
What are the key properties of carbamimidoyl-ethoxycarbonyl-methylsulfanium?
carbamimidoyl-ethoxycarbonyl-methylsulfanium has a molecular weight of 163.22 g/mol, XLogP of 0.28, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbamimidoyl-ethoxycarbonyl-methylsulfanium is sourced from PubChem (CID 172815481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).