1-ethyl-2-(3-methylsulfonylpropyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide

C13H25IN4O2S2 — CID 111933048

IUPAC1-ethyl-2-(3-methylsulfonylpropyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCS(C)(=O)=O)NCCc1csc(C)n1.I
InChIInChI=1S/C13H24N4O2S2.HI/c1-4-14-13(15-7-5-9-21(3,18)19)16-8-6-12-10-20-11(2)17-12;/h10H,4-9H2,1-3H3,(H2,14,15,16);1H
InChIKeyGOXWBCUJWZPSPH-UHFFFAOYSA-N
MW460.41 g/mol
LogP1.60
Rot. Bonds8

About 1-ethyl-2-(3-methylsulfonylpropyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide

1-ethyl-2-(3-methylsulfonylpropyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111933048) has the molecular formula C13H25IN4O2S2 and a molecular weight of 460.41 g/mol. Its IUPAC name is 1-ethyl-2-(3-methylsulfonylpropyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(3-methylsulfonylpropyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111933048
Molecular FormulaC13H25IN4O2S2
Molecular Weight460.41 g/mol
Exact Mass460.05
IUPAC Name1-ethyl-2-(3-methylsulfonylpropyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCS(C)(=O)=O)NCCc1csc(C)n1.I
InChIInChI=1S/C13H24N4O2S2.HI/c1-4-14-13(15-7-5-9-21(3,18)19)16-8-6-12-10-20-11(2)17-12;/h10H,4-9H2,1-3H3,(H2,14,15,16);1H
InChIKeyGOXWBCUJWZPSPH-UHFFFAOYSA-N
XLogP1.60
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 51.60
H-Bond Donors ≤ 52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-(2-methylsulfanylethyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111345815
tert-butyl N-[3-[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide
CID 111886654
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111402200
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350969
1-ethyl-2-[2-[methyl(propan-2-yl)amino]ethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932771
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111933694
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 84584019
2-(3-cyclopentyloxypropyl)-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111932726
2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111863283
1-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111933856
2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932670
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111932318

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-methylsulfonylpropyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(3-methylsulfonylpropyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (CID 111933048) is 1-ethyl-2-(3-methylsulfonylpropyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(3-methylsulfonylpropyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(3-methylsulfonylpropyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCCS(C)(=O)=O)NCCc1csc(C)n1.I.
What is the InChIKey of 1-ethyl-2-(3-methylsulfonylpropyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is GOXWBCUJWZPSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2S2.HI/c1-4-14-13(15-7-5-9-21(3,18)19)16-8-6-12-10-20-11(2)17-12;/h10H,4-9H2,1-3H3,(H2,14,15,16);1H.
What are the key properties of 1-ethyl-2-(3-methylsulfonylpropyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
1-ethyl-2-(3-methylsulfonylpropyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 460.41 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-methylsulfonylpropyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111933048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).