3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide

C15H27IN4O2S2 — CID 111299532

IUPAC3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCNS(C)(=O)=O)N(C)Cc1ccc(SC)cc1.I
InChIInChI=1S/C15H26N4O2S2.HI/c1-5-16-15(17-10-11-18-23(4,20)21)19(2)12-13-6-8-14(22-3)9-7-13;/h6-9,18H,5,10-12H2,1-4H3,(H,16,17);1H
InChIKeyGWTJWUWMJKJWOH-UHFFFAOYSA-N
MW486.45 g/mol
LogP1.97
Rot. Bonds8

About 3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide

3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111299532) has the molecular formula C15H27IN4O2S2 and a molecular weight of 486.45 g/mol. Its IUPAC name is 3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
PubChem CID111299532
Molecular FormulaC15H27IN4O2S2
Molecular Weight486.45 g/mol
Exact Mass486.06
IUPAC Name3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCNS(C)(=O)=O)N(C)Cc1ccc(SC)cc1.I
InChIInChI=1S/C15H26N4O2S2.HI/c1-5-16-15(17-10-11-18-23(4,20)21)19(2)12-13-6-8-14(22-3)9-7-13;/h6-9,18H,5,10-12H2,1-4H3,(H,16,17);1H
InChIKeyGWTJWUWMJKJWOH-UHFFFAOYSA-N
XLogP1.97
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 51.97
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-[(4-bromophenyl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine
CID 111293421
3-ethyl-1-[(4-ethylphenyl)methyl]-2-[2-(ethylsulfonylamino)ethyl]-1-methylguanidine;hydroiodide
CID 111283152
3-[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]-N,N-dimethylpropanamide
CID 111299289
1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine
CID 111363191
N-butan-2-yl-3-[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]propanamide;hydroiodide
CID 111299034
2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111299523
3-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299116
3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-(2-methylsulfonylethyl)guanidine
CID 111289077
3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299066
N-[2-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111306635
4-[[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]methyl]benzamide
CID 111298979
1-benzyl-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine
CID 110950928

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide (CID 111299532) is 3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\CCNS(C)(=O)=O)N(C)Cc1ccc(SC)cc1.I.
What is the InChIKey of 3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is GWTJWUWMJKJWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O2S2.HI/c1-5-16-15(17-10-11-18-23(4,20)21)19(2)12-13-6-8-14(22-3)9-7-13;/h6-9,18H,5,10-12H2,1-4H3,(H,16,17);1H.
What are the key properties of 3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 486.45 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111299532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).