1-ethyl-2-(2-methylsulfonylethyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide

C14H24IN3O2S2 — CID 111373262

IUPAC1-ethyl-2-(2-methylsulfonylethyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCS(C)(=O)=O)NCCSc1ccccc1.I
InChIInChI=1S/C14H23N3O2S2.HI/c1-3-15-14(17-10-12-21(2,18)19)16-9-11-20-13-7-5-4-6-8-13;/h4-8H,3,9-12H2,1-2H3,(H2,15,16,17);1H
InChIKeyFOGIRDVIRHEFNY-UHFFFAOYSA-N
MW457.40 g/mol
LogP2.00
Rot. Bonds8

About 1-ethyl-2-(2-methylsulfonylethyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide

1-ethyl-2-(2-methylsulfonylethyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111373262) has the molecular formula C14H24IN3O2S2 and a molecular weight of 457.40 g/mol. Its IUPAC name is 1-ethyl-2-(2-methylsulfonylethyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-methylsulfonylethyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
PubChem CID111373262
Molecular FormulaC14H24IN3O2S2
Molecular Weight457.40 g/mol
Exact Mass457.04
IUPAC Name1-ethyl-2-(2-methylsulfonylethyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCS(C)(=O)=O)NCCSc1ccccc1.I
InChIInChI=1S/C14H23N3O2S2.HI/c1-3-15-14(17-10-12-21(2,18)19)16-9-11-20-13-7-5-4-6-8-13;/h4-8H,3,9-12H2,1-2H3,(H2,15,16,17);1H
InChIKeyFOGIRDVIRHEFNY-UHFFFAOYSA-N
XLogP2.00
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.40
LogP ≤ 52.00
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-ethyl-2-[3-(methanesulfonamido)propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372486
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372898
N-[2-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111373386
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(2-ethylsulfonylethyl)guanidine
CID 111372383
1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111786275
N,N-diethyl-3-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]propanamide;hydroiodide
CID 111373562
1-ethyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 71931073
3-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111372688
2-(3,3-diphenylpropyl)-1-ethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111233604
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine
CID 111372333
2-[4-(diethylamino)butyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine
CID 111373575
N-[2-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide
CID 111372663

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methylsulfonylethyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-methylsulfonylethyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (CID 111373262) is 1-ethyl-2-(2-methylsulfonylethyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-methylsulfonylethyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-methylsulfonylethyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is CCN/C(=N\CCS(C)(=O)=O)NCCSc1ccccc1.I.
What is the InChIKey of 1-ethyl-2-(2-methylsulfonylethyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is FOGIRDVIRHEFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S2.HI/c1-3-15-14(17-10-12-21(2,18)19)16-9-11-20-13-7-5-4-6-8-13;/h4-8H,3,9-12H2,1-2H3,(H2,15,16,17);1H.
What are the key properties of 1-ethyl-2-(2-methylsulfonylethyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
1-ethyl-2-(2-methylsulfonylethyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 457.40 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methylsulfonylethyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111373262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).