1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide

C13H29IN4O2S2 — CID 111629443

IUPAC1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCSC)NCCN1CCCS1(=O)=O.I
InChIInChI=1S/C13H28N4O2S2.HI/c1-3-14-13(15-7-4-5-11-20-2)16-8-10-17-9-6-12-21(17,18)19;/h3-12H2,1-2H3,(H2,14,15,16);1H
InChIKeyFEHPEGKXTRWZQQ-UHFFFAOYSA-N
MW464.44 g/mol
LogP1.34
Rot. Bonds9

About 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide

1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide (PubChem CID 111629443) has the molecular formula C13H29IN4O2S2 and a molecular weight of 464.44 g/mol. Its IUPAC name is 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide
PubChem CID111629443
Molecular FormulaC13H29IN4O2S2
Molecular Weight464.44 g/mol
Exact Mass464.08
IUPAC Name1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCSC)NCCN1CCCS1(=O)=O.I
InChIInChI=1S/C13H28N4O2S2.HI/c1-3-14-13(15-7-4-5-11-20-2)16-8-10-17-9-6-12-21(17,18)19;/h3-12H2,1-2H3,(H2,14,15,16);1H
InChIKeyFEHPEGKXTRWZQQ-UHFFFAOYSA-N
XLogP1.34
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-propylguanidine;hydroiodide
CID 111228110
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111402622
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345687
1-ethyl-2-(4-methylsulfanylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111627099
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-(2-ethylbutyl)guanidine
CID 111890769
2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111894907
2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134894
1-(2-cycloheptyloxyethyl)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111576452
1-cyclopentyl-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 110991022
1-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111628117
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-hexylguanidine
CID 111161343
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-propylguanidine
CID 111226410

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide (CID 111629443) is 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide is CCN/C(=N\CCCCSC)NCCN1CCCS1(=O)=O.I.
What is the InChIKey of 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The InChIKey is FEHPEGKXTRWZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O2S2.HI/c1-3-14-13(15-7-4-5-11-20-2)16-8-10-17-9-6-12-21(17,18)19;/h3-12H2,1-2H3,(H2,14,15,16);1H.
What are the key properties of 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide?
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide has a molecular weight of 464.44 g/mol, XLogP of 1.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111629443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).