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

C7H20Br3N5S2 — CID 3063028

IUPAC2-[2-carbamimidoylsulfanylethyl(methyl)amino]ethyl carbamimidothioate;trihydrobromide
SMILESBr.Br.Br.[H]/N=C(\N)SCCN(C)CCS/C(N)=N/[H]
InChIInChI=1S/C7H17N5S2.3BrH/c1-12(2-4-13-6(8)9)3-5-14-7(10)11;;;/h2-5H2,1H3,(H3,8,9)(H3,10,11);3*1H
InChIKeyPEUKTRZOXLUFPQ-UHFFFAOYSA-N
MW478.12 g/mol
LogP1.91
Rot. Bonds6

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

2-[2-carbamimidoylsulfanylethyl(methyl)amino]ethyl carbamimidothioate;trihydrobromide (PubChem CID 3063028) has the molecular formula C7H20Br3N5S2 and a molecular weight of 478.12 g/mol. Its IUPAC name is 2-[2-carbamimidoylsulfanylethyl(methyl)amino]ethyl carbamimidothioate;trihydrobromide.

Molecular Properties

Compound Name2-[2-carbamimidoylsulfanylethyl(methyl)amino]ethyl carbamimidothioate;trihydrobromide
PubChem CID3063028
Molecular FormulaC7H20Br3N5S2
Molecular Weight478.12 g/mol
Exact Mass474.87
IUPAC Name2-[2-carbamimidoylsulfanylethyl(methyl)amino]ethyl carbamimidothioate;trihydrobromide
SMILESBr.Br.Br.[H]/N=C(\N)SCCN(C)CCS/C(N)=N/[H]
InChIInChI=1S/C7H17N5S2.3BrH/c1-12(2-4-13-6(8)9)3-5-14-7(10)11;;;/h2-5H2,1H3,(H3,8,9)(H3,10,11);3*1H
InChIKeyPEUKTRZOXLUFPQ-UHFFFAOYSA-N
XLogP1.91
TPSA102.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.12
LogP ≤ 51.91
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'}

Analyze 2-[2-carbamimidoylsulfanylethyl(methyl)amino]ethyl carbamimidothioate;trihydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-carbamimidoylsulfanylethyl(methyl)amino]ethyl carbamimidothioate;trihydrobromide?
The IUPAC name of 2-[2-carbamimidoylsulfanylethyl(methyl)amino]ethyl carbamimidothioate;trihydrobromide (CID 3063028) is 2-[2-carbamimidoylsulfanylethyl(methyl)amino]ethyl carbamimidothioate;trihydrobromide.
What is the SMILES notation for 2-[2-carbamimidoylsulfanylethyl(methyl)amino]ethyl carbamimidothioate;trihydrobromide?
The canonical SMILES for 2-[2-carbamimidoylsulfanylethyl(methyl)amino]ethyl carbamimidothioate;trihydrobromide is Br.Br.Br.[H]/N=C(\N)SCCN(C)CCS/C(N)=N/[H].
What is the InChIKey of 2-[2-carbamimidoylsulfanylethyl(methyl)amino]ethyl carbamimidothioate;trihydrobromide?
The InChIKey is PEUKTRZOXLUFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N5S2.3BrH/c1-12(2-4-13-6(8)9)3-5-14-7(10)11;;;/h2-5H2,1H3,(H3,8,9)(H3,10,11);3*1H.
What are the key properties of 2-[2-carbamimidoylsulfanylethyl(methyl)amino]ethyl carbamimidothioate;trihydrobromide?
2-[2-carbamimidoylsulfanylethyl(methyl)amino]ethyl carbamimidothioate;trihydrobromide has a molecular weight of 478.12 g/mol, XLogP of 1.91, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-carbamimidoylsulfanylethyl(methyl)amino]ethyl carbamimidothioate;trihydrobromide is sourced from PubChem (CID 3063028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).