2-ethoxyethyl carbamimidothioate;hydrobromide

C5H13BrN2OS — CID 54604716

IUPAC2-ethoxyethyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(/N)SCCOCC
InChIInChI=1S/C5H12N2OS.BrH/c1-2-8-3-4-9-5(6)7;/h2-4H2,1H3,(H3,6,7);1H
InChIKeyQXBGNQFZGKYMBO-UHFFFAOYSA-N
MW229.14 g/mol
LogP1.23
Rot. Bonds4

About 2-ethoxyethyl carbamimidothioate;hydrobromide

2-ethoxyethyl carbamimidothioate;hydrobromide (PubChem CID 54604716) has the molecular formula C5H13BrN2OS and a molecular weight of 229.14 g/mol. Its IUPAC name is 2-ethoxyethyl carbamimidothioate;hydrobromide.

Molecular Properties

Compound Name2-ethoxyethyl carbamimidothioate;hydrobromide
PubChem CID54604716
Molecular FormulaC5H13BrN2OS
Molecular Weight229.14 g/mol
Exact Mass227.99
IUPAC Name2-ethoxyethyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(/N)SCCOCC
InChIInChI=1S/C5H12N2OS.BrH/c1-2-8-3-4-9-5(6)7;/h2-4H2,1H3,(H3,6,7);1H
InChIKeyQXBGNQFZGKYMBO-UHFFFAOYSA-N
XLogP1.23
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.14
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-ethoxyethyl carbamimidothioate;hydrobromide?
The IUPAC name of 2-ethoxyethyl carbamimidothioate;hydrobromide (CID 54604716) is 2-ethoxyethyl carbamimidothioate;hydrobromide.
What is the SMILES notation for 2-ethoxyethyl carbamimidothioate;hydrobromide?
The canonical SMILES for 2-ethoxyethyl carbamimidothioate;hydrobromide is Br.[H]/N=C(/N)SCCOCC.
What is the InChIKey of 2-ethoxyethyl carbamimidothioate;hydrobromide?
The InChIKey is QXBGNQFZGKYMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2OS.BrH/c1-2-8-3-4-9-5(6)7;/h2-4H2,1H3,(H3,6,7);1H.
What are the key properties of 2-ethoxyethyl carbamimidothioate;hydrobromide?
2-ethoxyethyl carbamimidothioate;hydrobromide has a molecular weight of 229.14 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl carbamimidothioate;hydrobromide is sourced from PubChem (CID 54604716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).