2-carbamimidamidoethyl carbamimidothioate;dihydrobromide

C₄H₁₃Br₂N₅S — CID 176518669

About 2-carbamimidamidoethyl carbamimidothioate;dihydrobromide

2-carbamimidamidoethyl carbamimidothioate;dihydrobromide (PubChem CID 176518669) has the molecular formula C₄H₁₃Br₂N₅S and a molecular weight of 323.06 g/mol. Its IUPAC name is 2-carbamimidamidoethyl carbamimidothioate;dihydrobromide.

Molecular Properties

• Compound Name: 2-carbamimidamidoethyl carbamimidothioate;dihydrobromide
• PubChem CID: 176518669
• Molecular Formula: C₄H₁₃Br₂N₅S
• Molecular Weight: 323.06 g/mol
• Exact Mass: 320.93
• IUPAC Name: 2-carbamimidamidoethyl carbamimidothioate;dihydrobromide
• SMILES: Br.Br.[H]/N=C(\N)NCCS/C(N)=N/[H]
• InChI: InChI=1S/C4H11N5S.2BrH/c5-3(6)9-1-2-10-4(7)8;;/h1-2H2,(H3,7,8)(H4,5,6,9);2*1H
• InChIKey: GPWJSTKHQMIXCA-UHFFFAOYSA-N
• XLogP: 0.25
• TPSA: 111.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	323.06
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of 2-carbamimidamidoethyl carbamimidothioate;dihydrobromide?

The IUPAC name of 2-carbamimidamidoethyl carbamimidothioate;dihydrobromide (CID 176518669) is 2-carbamimidamidoethyl carbamimidothioate;dihydrobromide.

What is the SMILES notation for 2-carbamimidamidoethyl carbamimidothioate;dihydrobromide?

The canonical SMILES for 2-carbamimidamidoethyl carbamimidothioate;dihydrobromide is Br.Br.[H]/N=C(\N)NCCS/C(N)=N/[H].

What is the InChIKey of 2-carbamimidamidoethyl carbamimidothioate;dihydrobromide?

The InChIKey is GPWJSTKHQMIXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N5S.2BrH/c5-3(6)9-1-2-10-4(7)8;;/h1-2H2,(H3,7,8)(H4,5,6,9);2*1H.

What are the key properties of 2-carbamimidamidoethyl carbamimidothioate;dihydrobromide?

2-carbamimidamidoethyl carbamimidothioate;dihydrobromide has a molecular weight of 323.06 g/mol, XLogP of 0.25, 3 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-carbamimidamidoethyl carbamimidothioate;dihydrobromide is sourced from PubChem (CID 176518669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 176518669 — identifiers, structure, computed properties (public domain)

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