2-methyl-1-(6-methylheptan-2-yl)-3-(4-methylsulfanylbutyl)guanidine

C15H33N3S — CID 111792896

IUPAC2-methyl-1-(6-methylheptan-2-yl)-3-(4-methylsulfanylbutyl)guanidine
SMILESC/N=C(\NCCCCSC)NC(C)CCCC(C)C
InChIInChI=1S/C15H33N3S/c1-13(2)9-8-10-14(3)18-15(16-4)17-11-6-7-12-19-5/h13-14H,6-12H2,1-5H3,(H2,16,17,18)
InChIKeyKRSFBZUETFTUCU-UHFFFAOYSA-N
MW287.52 g/mol
LogP3.51
Rot. Bonds10

About 2-methyl-1-(6-methylheptan-2-yl)-3-(4-methylsulfanylbutyl)guanidine

2-methyl-1-(6-methylheptan-2-yl)-3-(4-methylsulfanylbutyl)guanidine (PubChem CID 111792896) has the molecular formula C15H33N3S and a molecular weight of 287.52 g/mol. Its IUPAC name is 2-methyl-1-(6-methylheptan-2-yl)-3-(4-methylsulfanylbutyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(6-methylheptan-2-yl)-3-(4-methylsulfanylbutyl)guanidine
PubChem CID111792896
Molecular FormulaC15H33N3S
Molecular Weight287.52 g/mol
Exact Mass287.24
IUPAC Name2-methyl-1-(6-methylheptan-2-yl)-3-(4-methylsulfanylbutyl)guanidine
SMILESC/N=C(\NCCCCSC)NC(C)CCCC(C)C
InChIInChI=1S/C15H33N3S/c1-13(2)9-8-10-14(3)18-15(16-4)17-11-6-7-12-19-5/h13-14H,6-12H2,1-5H3,(H2,16,17,18)
InChIKeyKRSFBZUETFTUCU-UHFFFAOYSA-N
XLogP3.51
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.52
LogP ≤ 53.51
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-(4-methylsulfanylbutyl)-3-octan-2-ylguanidine
CID 111793759
2-methyl-1-(3-methylbutyl)-3-(4-methylsulfanylbutyl)guanidine
CID 111626506
2-methyl-1-(4-methylpentyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345700
2-methyl-1-(4-methylsulfanylbutyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111792832
1-(2-ethylsulfonylethyl)-2-methyl-3-(6-methylheptan-2-yl)guanidine
CID 111173741
2-methyl-1-(2-methylpropyl)-3-(3-methylsulfanylpropyl)guanidine
CID 111768551
1-(1-methoxypropan-2-yl)-2-methyl-3-(4-methylpentyl)guanidine
CID 111236637
methyl 3-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]propanoate
CID 111173531
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111173843
1,2-dimethyl-3-(3-methylsulfanylpropyl)guanidine
CID 102135691
1-butan-2-yl-3-hexyl-2-methylguanidine
CID 110944622
2-methyl-1-(6-methylheptan-2-yl)-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111172967

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(6-methylheptan-2-yl)-3-(4-methylsulfanylbutyl)guanidine?
The IUPAC name of 2-methyl-1-(6-methylheptan-2-yl)-3-(4-methylsulfanylbutyl)guanidine (CID 111792896) is 2-methyl-1-(6-methylheptan-2-yl)-3-(4-methylsulfanylbutyl)guanidine.
What is the SMILES notation for 2-methyl-1-(6-methylheptan-2-yl)-3-(4-methylsulfanylbutyl)guanidine?
The canonical SMILES for 2-methyl-1-(6-methylheptan-2-yl)-3-(4-methylsulfanylbutyl)guanidine is C/N=C(\NCCCCSC)NC(C)CCCC(C)C.
What is the InChIKey of 2-methyl-1-(6-methylheptan-2-yl)-3-(4-methylsulfanylbutyl)guanidine?
The InChIKey is KRSFBZUETFTUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33N3S/c1-13(2)9-8-10-14(3)18-15(16-4)17-11-6-7-12-19-5/h13-14H,6-12H2,1-5H3,(H2,16,17,18).
What are the key properties of 2-methyl-1-(6-methylheptan-2-yl)-3-(4-methylsulfanylbutyl)guanidine?
2-methyl-1-(6-methylheptan-2-yl)-3-(4-methylsulfanylbutyl)guanidine has a molecular weight of 287.52 g/mol, XLogP of 3.51, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(6-methylheptan-2-yl)-3-(4-methylsulfanylbutyl)guanidine is sourced from PubChem (CID 111792896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).