2-methyl-1-(4-methylsulfanylbutyl)-3-octan-2-ylguanidine

C15H33N3S — CID 111793759

IUPAC2-methyl-1-(4-methylsulfanylbutyl)-3-octan-2-ylguanidine
SMILESCCCCCCC(C)N/C(=N/C)NCCCCSC
InChIInChI=1S/C15H33N3S/c1-5-6-7-8-11-14(2)18-15(16-3)17-12-9-10-13-19-4/h14H,5-13H2,1-4H3,(H2,16,17,18)
InChIKeyMGOHOJMHFPVVAO-UHFFFAOYSA-N
MW287.52 g/mol
LogP3.65
Rot. Bonds11

About 2-methyl-1-(4-methylsulfanylbutyl)-3-octan-2-ylguanidine

2-methyl-1-(4-methylsulfanylbutyl)-3-octan-2-ylguanidine (PubChem CID 111793759) has the molecular formula C15H33N3S and a molecular weight of 287.52 g/mol. Its IUPAC name is 2-methyl-1-(4-methylsulfanylbutyl)-3-octan-2-ylguanidine.

Molecular Properties

Compound Name2-methyl-1-(4-methylsulfanylbutyl)-3-octan-2-ylguanidine
PubChem CID111793759
Molecular FormulaC15H33N3S
Molecular Weight287.52 g/mol
Exact Mass287.24
IUPAC Name2-methyl-1-(4-methylsulfanylbutyl)-3-octan-2-ylguanidine
SMILESCCCCCCC(C)N/C(=N/C)NCCCCSC
InChIInChI=1S/C15H33N3S/c1-5-6-7-8-11-14(2)18-15(16-3)17-12-9-10-13-19-4/h14H,5-13H2,1-4H3,(H2,16,17,18)
InChIKeyMGOHOJMHFPVVAO-UHFFFAOYSA-N
XLogP3.65
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.52
LogP ≤ 53.65
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'}

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Related Compounds

2-methyl-1-(6-methylheptan-2-yl)-3-(4-methylsulfanylbutyl)guanidine
CID 111792896
1-butan-2-yl-3-hexyl-2-methylguanidine
CID 110944622
2-methyl-1-octan-2-yl-3-propylguanidine
CID 111212541
1-(5-methoxypentyl)-2-methyl-3-octan-2-ylguanidine;hydroiodide
CID 111212382
2-methyl-1-(2-methylsulfanylethyl)-3-pentylguanidine
CID 111129165
1-(4-ethoxybutyl)-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195169
2-methyl-1-(3-methylbutyl)-3-(4-methylsulfanylbutyl)guanidine
CID 111626506
1-(2-ethoxyethyl)-2-methyl-3-octan-2-ylguanidine
CID 111212471
methyl 5-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]pentanoate
CID 111195178
1-butyl-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 111767355
2-methyl-1-(4-methylsulfanylbutyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111792832
N-[2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111195269

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylsulfanylbutyl)-3-octan-2-ylguanidine?
The IUPAC name of 2-methyl-1-(4-methylsulfanylbutyl)-3-octan-2-ylguanidine (CID 111793759) is 2-methyl-1-(4-methylsulfanylbutyl)-3-octan-2-ylguanidine.
What is the SMILES notation for 2-methyl-1-(4-methylsulfanylbutyl)-3-octan-2-ylguanidine?
The canonical SMILES for 2-methyl-1-(4-methylsulfanylbutyl)-3-octan-2-ylguanidine is CCCCCCC(C)N/C(=N/C)NCCCCSC.
What is the InChIKey of 2-methyl-1-(4-methylsulfanylbutyl)-3-octan-2-ylguanidine?
The InChIKey is MGOHOJMHFPVVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33N3S/c1-5-6-7-8-11-14(2)18-15(16-3)17-12-9-10-13-19-4/h14H,5-13H2,1-4H3,(H2,16,17,18).
What are the key properties of 2-methyl-1-(4-methylsulfanylbutyl)-3-octan-2-ylguanidine?
2-methyl-1-(4-methylsulfanylbutyl)-3-octan-2-ylguanidine has a molecular weight of 287.52 g/mol, XLogP of 3.65, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylsulfanylbutyl)-3-octan-2-ylguanidine is sourced from PubChem (CID 111793759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).