1-(1-methoxypropan-2-yl)-2-(3-methylsulfanylpropyl)guanidine;hydroiodide

C9H22IN3OS — CID 111769816

IUPAC1-(1-methoxypropan-2-yl)-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CCCSC.I
InChIInChI=1S/C9H21N3OS.HI/c1-8(7-13-2)12-9(10)11-5-4-6-14-3;/h8H,4-7H2,1-3H3,(H3,10,11,12);1H
InChIKeyIYRPDFYOVGFZIW-UHFFFAOYSA-N
MW347.27 g/mol
LogP1.30
Rot. Bonds7

About 1-(1-methoxypropan-2-yl)-2-(3-methylsulfanylpropyl)guanidine;hydroiodide

1-(1-methoxypropan-2-yl)-2-(3-methylsulfanylpropyl)guanidine;hydroiodide (PubChem CID 111769816) has the molecular formula C9H22IN3OS and a molecular weight of 347.27 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-2-(3-methylsulfanylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
PubChem CID111769816
Molecular FormulaC9H22IN3OS
Molecular Weight347.27 g/mol
Exact Mass347.05
IUPAC Name1-(1-methoxypropan-2-yl)-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CCCSC.I
InChIInChI=1S/C9H21N3OS.HI/c1-8(7-13-2)12-9(10)11-5-4-6-14-3;/h8H,4-7H2,1-3H3,(H3,10,11,12);1H
InChIKeyIYRPDFYOVGFZIW-UHFFFAOYSA-N
XLogP1.30
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 51.30
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'}

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Related Compounds

1-(6-methylheptan-2-yl)-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111767978
2-[3-(4-fluorophenyl)sulfanylpropyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111027900
1-butan-2-yl-2-(6-methylsulfanylhexyl)guanidine
CID 110029262
2-(3-cyclopentylpropyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111062793
ethyl 4-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]butanoate
CID 111025672
2-[2-[ethyl(propyl)amino]ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111600579
2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111096379
tert-butyl 7-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]heptanoate;hydroiodide
CID 111811333
2-[3-[ethyl(methylsulfonyl)amino]propyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111076283
2-(2-tert-butylsulfonylethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111812151
2-(2-tert-butylsulfinylethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111811447
2-[2-(3,5-dimethylphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111818651

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-2-(3-methylsulfanylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-(1-methoxypropan-2-yl)-2-(3-methylsulfanylpropyl)guanidine;hydroiodide (CID 111769816) is 1-(1-methoxypropan-2-yl)-2-(3-methylsulfanylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-2-(3-methylsulfanylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-2-(3-methylsulfanylpropyl)guanidine;hydroiodide is COCC(C)N/C(N)=N/CCCSC.I.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-2-(3-methylsulfanylpropyl)guanidine;hydroiodide?
The InChIKey is IYRPDFYOVGFZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3OS.HI/c1-8(7-13-2)12-9(10)11-5-4-6-14-3;/h8H,4-7H2,1-3H3,(H3,10,11,12);1H.
What are the key properties of 1-(1-methoxypropan-2-yl)-2-(3-methylsulfanylpropyl)guanidine;hydroiodide?
1-(1-methoxypropan-2-yl)-2-(3-methylsulfanylpropyl)guanidine;hydroiodide has a molecular weight of 347.27 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-2-(3-methylsulfanylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111769816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).