1-(2-ethylhexyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide

C13H30IN3S — CID 111127810

IUPAC1-(2-ethylhexyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCCCC(CC)CN/C(=N/C)NCCSC.I
InChIInChI=1S/C13H29N3S.HI/c1-5-7-8-12(6-2)11-16-13(14-3)15-9-10-17-4;/h12H,5-11H2,1-4H3,(H2,14,15,16);1H
InChIKeyUZWHUZLESUQKEN-UHFFFAOYSA-N
MW387.38 g/mol
LogP3.35
Rot. Bonds9

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

1-(2-ethylhexyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111127810) has the molecular formula C13H30IN3S and a molecular weight of 387.38 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-ethylhexyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
PubChem CID111127810
Molecular FormulaC13H30IN3S
Molecular Weight387.38 g/mol
Exact Mass387.12
IUPAC Name1-(2-ethylhexyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCCCC(CC)CN/C(=N/C)NCCSC.I
InChIInChI=1S/C13H29N3S.HI/c1-5-7-8-12(6-2)11-16-13(14-3)15-9-10-17-4;/h12H,5-11H2,1-4H3,(H2,14,15,16);1H
InChIKeyUZWHUZLESUQKEN-UHFFFAOYSA-N
XLogP3.35
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 53.35
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'}

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Related Compounds

1-(2-ethylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111778685
1-butyl-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide
CID 111778360
2-methyl-1-(2-methylsulfanylethyl)-3-pentylguanidine
CID 111129165
1-(2-ethylhexyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110981078
2-methyl-1-(2-methylpropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111179193
1-(2-ethylhexyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111127752
2-methyl-1-(4-methylpentyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345700
1-(2-ethylhexyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine
CID 111128203
1-butyl-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 111767355
1-(2-ethylhexyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111127985
1-(2-ethylhexyl)-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
CID 111128115
1-(2-ethylhexyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613242

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-(2-ethylhexyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide (CID 111127810) is 1-(2-ethylhexyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2-ethylhexyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2-ethylhexyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide is CCCCC(CC)CN/C(=N/C)NCCSC.I.
What is the InChIKey of 1-(2-ethylhexyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is UZWHUZLESUQKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3S.HI/c1-5-7-8-12(6-2)11-16-13(14-3)15-9-10-17-4;/h12H,5-11H2,1-4H3,(H2,14,15,16);1H.
What are the key properties of 1-(2-ethylhexyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
1-(2-ethylhexyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 387.38 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111127810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).