2-[2-carbamimidoylsulfanylethyl(ethyl)amino]ethyl carbamimidothioate;trihydrobromide

C8H22Br3N5S2 — CID 3063375

IUPAC2-[2-carbamimidoylsulfanylethyl(ethyl)amino]ethyl carbamimidothioate;trihydrobromide
SMILESBr.Br.Br.[H]/N=C(\N)SCCN(CC)CCS/C(N)=N/[H]
InChIInChI=1S/C8H19N5S2.3BrH/c1-2-13(3-5-14-7(9)10)4-6-15-8(11)12;;;/h2-6H2,1H3,(H3,9,10)(H3,11,12);3*1H
InChIKeyBBXVGRNTXSZVAZ-UHFFFAOYSA-N
MW492.15 g/mol
LogP2.30
Rot. Bonds7

About 2-[2-carbamimidoylsulfanylethyl(ethyl)amino]ethyl carbamimidothioate;trihydrobromide

2-[2-carbamimidoylsulfanylethyl(ethyl)amino]ethyl carbamimidothioate;trihydrobromide (PubChem CID 3063375) has the molecular formula C8H22Br3N5S2 and a molecular weight of 492.15 g/mol. Its IUPAC name is 2-[2-carbamimidoylsulfanylethyl(ethyl)amino]ethyl carbamimidothioate;trihydrobromide.

Molecular Properties

Compound Name2-[2-carbamimidoylsulfanylethyl(ethyl)amino]ethyl carbamimidothioate;trihydrobromide
PubChem CID3063375
Molecular FormulaC8H22Br3N5S2
Molecular Weight492.15 g/mol
Exact Mass488.89
IUPAC Name2-[2-carbamimidoylsulfanylethyl(ethyl)amino]ethyl carbamimidothioate;trihydrobromide
SMILESBr.Br.Br.[H]/N=C(\N)SCCN(CC)CCS/C(N)=N/[H]
InChIInChI=1S/C8H19N5S2.3BrH/c1-2-13(3-5-14-7(9)10)4-6-15-8(11)12;;;/h2-6H2,1H3,(H3,9,10)(H3,11,12);3*1H
InChIKeyBBXVGRNTXSZVAZ-UHFFFAOYSA-N
XLogP2.30
TPSA102.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.15
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-carbamimidoylsulfanylethyl(ethyl)amino]ethyl carbamimidothioate;trihydrobromide?
The IUPAC name of 2-[2-carbamimidoylsulfanylethyl(ethyl)amino]ethyl carbamimidothioate;trihydrobromide (CID 3063375) is 2-[2-carbamimidoylsulfanylethyl(ethyl)amino]ethyl carbamimidothioate;trihydrobromide.
What is the SMILES notation for 2-[2-carbamimidoylsulfanylethyl(ethyl)amino]ethyl carbamimidothioate;trihydrobromide?
The canonical SMILES for 2-[2-carbamimidoylsulfanylethyl(ethyl)amino]ethyl carbamimidothioate;trihydrobromide is Br.Br.Br.[H]/N=C(\N)SCCN(CC)CCS/C(N)=N/[H].
What is the InChIKey of 2-[2-carbamimidoylsulfanylethyl(ethyl)amino]ethyl carbamimidothioate;trihydrobromide?
The InChIKey is BBXVGRNTXSZVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N5S2.3BrH/c1-2-13(3-5-14-7(9)10)4-6-15-8(11)12;;;/h2-6H2,1H3,(H3,9,10)(H3,11,12);3*1H.
What are the key properties of 2-[2-carbamimidoylsulfanylethyl(ethyl)amino]ethyl carbamimidothioate;trihydrobromide?
2-[2-carbamimidoylsulfanylethyl(ethyl)amino]ethyl carbamimidothioate;trihydrobromide has a molecular weight of 492.15 g/mol, XLogP of 2.30, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-carbamimidoylsulfanylethyl(ethyl)amino]ethyl carbamimidothioate;trihydrobromide is sourced from PubChem (CID 3063375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).