1-(2-ethylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine

C11H25N3S — CID 111778685

IUPAC1-(2-ethylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
SMILESCCC(CC)CN/C(=N/C)NCCSC
InChIInChI=1S/C11H25N3S/c1-5-10(6-2)9-14-11(12-3)13-7-8-15-4/h10H,5-9H2,1-4H3,(H2,12,13,14)
InChIKeyIPQSUJZSRNCJJV-UHFFFAOYSA-N
MW231.41 g/mol
LogP1.95
Rot. Bonds7

About 1-(2-ethylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine

1-(2-ethylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine (PubChem CID 111778685) has the molecular formula C11H25N3S and a molecular weight of 231.41 g/mol. Its IUPAC name is 1-(2-ethylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-(2-ethylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
PubChem CID111778685
Molecular FormulaC11H25N3S
Molecular Weight231.41 g/mol
Exact Mass231.18
IUPAC Name1-(2-ethylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
SMILESCCC(CC)CN/C(=N/C)NCCSC
InChIInChI=1S/C11H25N3S/c1-5-10(6-2)9-14-11(12-3)13-7-8-15-4/h10H,5-9H2,1-4H3,(H2,12,13,14)
InChIKeyIPQSUJZSRNCJJV-UHFFFAOYSA-N
XLogP1.95
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.41
LogP ≤ 51.95
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'}

Analyze 1-(2-ethylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine 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

1-(2-ethylhexyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111127810
2-methyl-1-(2-methylpropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111179193
1-butyl-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide
CID 111778360
2-methyl-1-(2-methylsulfanylethyl)-3-pentylguanidine
CID 111129165
1-(2-ethoxyethyl)-3-(2-ethylbutyl)-2-methylguanidine
CID 111891019
1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344772
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111711079
2-methyl-1-(2-methylpropyl)-3-(3-methylsulfanylpropyl)guanidine
CID 111768551
1-(2-ethylbutyl)-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine
CID 111890423
1-(2,2-diphenylethyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345766
2-methyl-1-(4-methylpentyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345700
methyl 3-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111890872

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The IUPAC name of 1-(2-ethylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine (CID 111778685) is 1-(2-ethylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine.
What is the SMILES notation for 1-(2-ethylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The canonical SMILES for 1-(2-ethylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine is CCC(CC)CN/C(=N/C)NCCSC.
What is the InChIKey of 1-(2-ethylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The InChIKey is IPQSUJZSRNCJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N3S/c1-5-10(6-2)9-14-11(12-3)13-7-8-15-4/h10H,5-9H2,1-4H3,(H2,12,13,14).
What are the key properties of 1-(2-ethylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine?
1-(2-ethylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine has a molecular weight of 231.41 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine is sourced from PubChem (CID 111778685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).