2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide

C16H28IN3OS — CID 111373126

IUPAC2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCOCC(C)C)NCCSc1ccccc1.I
InChIInChI=1S/C16H27N3OS.HI/c1-14(2)13-20-11-9-18-16(17-3)19-10-12-21-15-7-5-4-6-8-15;/h4-8,14H,9-13H2,1-3H3,(H2,17,18,19);1H
InChIKeyALOXKIJLCLVNIE-UHFFFAOYSA-N
MW437.39 g/mol
LogP3.23
Rot. Bonds9

About 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide

2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111373126) has the molecular formula C16H28IN3OS and a molecular weight of 437.39 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
PubChem CID111373126
Molecular FormulaC16H28IN3OS
Molecular Weight437.39 g/mol
Exact Mass437.10
IUPAC Name2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCOCC(C)C)NCCSc1ccccc1.I
InChIInChI=1S/C16H27N3OS.HI/c1-14(2)13-20-11-9-18-16(17-3)19-10-12-21-15-7-5-4-6-8-15;/h4-8,14H,9-13H2,1-3H3,(H2,17,18,19);1H
InChIKeyALOXKIJLCLVNIE-UHFFFAOYSA-N
XLogP3.23
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide with MolForge

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

Launch Full Analysis

Related Compounds

2-methyl-1-(2-phenylsulfanylethyl)-3-propylguanidine;hydroiodide
CID 111226575
1-ethyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 71931073
2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(3-phenylpropyl)guanidine
CID 111199726
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 109408697
1-benzyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 110954287
propan-2-yl 3-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111372404
1-(3-ethoxypropyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 111223099
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373328
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372596
1-[2-(tert-butylamino)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111767332
2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-propylguanidine;hydroiodide
CID 111227714
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111400396

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (CID 111373126) is 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is C/N=C(\NCCOCC(C)C)NCCSc1ccccc1.I.
What is the InChIKey of 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is ALOXKIJLCLVNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3OS.HI/c1-14(2)13-20-11-9-18-16(17-3)19-10-12-21-15-7-5-4-6-8-15;/h4-8,14H,9-13H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 437.39 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111373126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).