2-(2-carbamimidoylsulfanylethylamino)ethyl carbamimidothioate;trihydrobromide

C6H18Br3N5S2 — CID 3063346

IUPAC2-(2-carbamimidoylsulfanylethylamino)ethyl carbamimidothioate;trihydrobromide
SMILESBr.Br.Br.[H]/N=C(\N)SCCNCCS/C(N)=N/[H]
InChIInChI=1S/C6H15N5S2.3BrH/c7-5(8)12-3-1-11-2-4-13-6(9)10;;;/h11H,1-4H2,(H3,7,8)(H3,9,10);3*1H
InChIKeyREUHSZZZJINFEQ-UHFFFAOYSA-N
MW464.09 g/mol
LogP1.56
Rot. Bonds6

About 2-(2-carbamimidoylsulfanylethylamino)ethyl carbamimidothioate;trihydrobromide

2-(2-carbamimidoylsulfanylethylamino)ethyl carbamimidothioate;trihydrobromide (PubChem CID 3063346) has the molecular formula C6H18Br3N5S2 and a molecular weight of 464.09 g/mol. Its IUPAC name is 2-(2-carbamimidoylsulfanylethylamino)ethyl carbamimidothioate;trihydrobromide.

Molecular Properties

Compound Name2-(2-carbamimidoylsulfanylethylamino)ethyl carbamimidothioate;trihydrobromide
PubChem CID3063346
Molecular FormulaC6H18Br3N5S2
Molecular Weight464.09 g/mol
Exact Mass460.86
IUPAC Name2-(2-carbamimidoylsulfanylethylamino)ethyl carbamimidothioate;trihydrobromide
SMILESBr.Br.Br.[H]/N=C(\N)SCCNCCS/C(N)=N/[H]
InChIInChI=1S/C6H15N5S2.3BrH/c7-5(8)12-3-1-11-2-4-13-6(9)10;;;/h11H,1-4H2,(H3,7,8)(H3,9,10);3*1H
InChIKeyREUHSZZZJINFEQ-UHFFFAOYSA-N
XLogP1.56
TPSA111.77 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.09
LogP ≤ 51.56
H-Bond Donors ≤ 55
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 2-(2-carbamimidoylsulfanylethylamino)ethyl carbamimidothioate;trihydrobromide?
The IUPAC name of 2-(2-carbamimidoylsulfanylethylamino)ethyl carbamimidothioate;trihydrobromide (CID 3063346) is 2-(2-carbamimidoylsulfanylethylamino)ethyl carbamimidothioate;trihydrobromide.
What is the SMILES notation for 2-(2-carbamimidoylsulfanylethylamino)ethyl carbamimidothioate;trihydrobromide?
The canonical SMILES for 2-(2-carbamimidoylsulfanylethylamino)ethyl carbamimidothioate;trihydrobromide is Br.Br.Br.[H]/N=C(\N)SCCNCCS/C(N)=N/[H].
What is the InChIKey of 2-(2-carbamimidoylsulfanylethylamino)ethyl carbamimidothioate;trihydrobromide?
The InChIKey is REUHSZZZJINFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N5S2.3BrH/c7-5(8)12-3-1-11-2-4-13-6(9)10;;;/h11H,1-4H2,(H3,7,8)(H3,9,10);3*1H.
What are the key properties of 2-(2-carbamimidoylsulfanylethylamino)ethyl carbamimidothioate;trihydrobromide?
2-(2-carbamimidoylsulfanylethylamino)ethyl carbamimidothioate;trihydrobromide has a molecular weight of 464.09 g/mol, XLogP of 1.56, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carbamimidoylsulfanylethylamino)ethyl carbamimidothioate;trihydrobromide is sourced from PubChem (CID 3063346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).