2-methyl-1-(4-methylpentyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide

C11H26IN3S — CID 111345700

IUPAC2-methyl-1-(4-methylpentyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCC(C)C)NCCSC.I
InChIInChI=1S/C11H25N3S.HI/c1-10(2)6-5-7-13-11(12-3)14-8-9-15-4;/h10H,5-9H2,1-4H3,(H2,12,13,14);1H
InChIKeyMCKJCNQAYRUJFG-UHFFFAOYSA-N
MW359.32 g/mol
LogP2.57
Rot. Bonds7

About 2-methyl-1-(4-methylpentyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide

2-methyl-1-(4-methylpentyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111345700) has the molecular formula C11H26IN3S and a molecular weight of 359.32 g/mol. Its IUPAC name is 2-methyl-1-(4-methylpentyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(4-methylpentyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
PubChem CID111345700
Molecular FormulaC11H26IN3S
Molecular Weight359.32 g/mol
Exact Mass359.09
IUPAC Name2-methyl-1-(4-methylpentyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCC(C)C)NCCSC.I
InChIInChI=1S/C11H25N3S.HI/c1-10(2)6-5-7-13-11(12-3)14-8-9-15-4;/h10H,5-9H2,1-4H3,(H2,12,13,14);1H
InChIKeyMCKJCNQAYRUJFG-UHFFFAOYSA-N
XLogP2.57
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.32
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(4-methylpentyl)-3-(2-methylsulfanylethyl)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-(3-methylbutyl)-3-(4-methylsulfanylbutyl)guanidine
CID 111626506
2-methyl-1-(2-methylpropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111179193
1-butyl-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111150099
2-methyl-1-(6-methylheptan-2-yl)-3-(4-methylsulfanylbutyl)guanidine
CID 111792896
2-methyl-1-(2-methylpropyl)-3-(3-methylsulfanylpropyl)guanidine
CID 111768551
2-methyl-1-(2-methylsulfanylethyl)-3-pentylguanidine
CID 111129165
2-methyl-1,3-bis(3-methylbutyl)guanidine;hydroiodide
CID 110978186
2-methyl-1-(4-methylpentyl)-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111943074
1-[3-(diethylamino)propyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943172
1-(2-ethylhexyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111127810
1,2-dimethyl-3-(3-methylsulfanylpropyl)guanidine
CID 102135691
1-butyl-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 111767355

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylpentyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(4-methylpentyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide (CID 111345700) is 2-methyl-1-(4-methylpentyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(4-methylpentyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(4-methylpentyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide is C/N=C(/NCCCC(C)C)NCCSC.I.
What is the InChIKey of 2-methyl-1-(4-methylpentyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is MCKJCNQAYRUJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N3S.HI/c1-10(2)6-5-7-13-11(12-3)14-8-9-15-4;/h10H,5-9H2,1-4H3,(H2,12,13,14);1H.
What are the key properties of 2-methyl-1-(4-methylpentyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
2-methyl-1-(4-methylpentyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 359.32 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylpentyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111345700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).