1-ethyl-3-(4-methylsulfanylbutyl)-2-(3-propan-2-yloxypropyl)guanidine

C14H31N3OS — CID 111626252

IUPAC1-ethyl-3-(4-methylsulfanylbutyl)-2-(3-propan-2-yloxypropyl)guanidine
SMILESCCN/C(=N\CCCOC(C)C)NCCCCSC
InChIInChI=1S/C14H31N3OS/c1-5-15-14(16-9-6-7-12-19-4)17-10-8-11-18-13(2)3/h13H,5-12H2,1-4H3,(H2,15,16,17)
InChIKeyASELZUIRZRFGMV-UHFFFAOYSA-N
MW289.49 g/mol
LogP2.50
Rot. Bonds11

About 1-ethyl-3-(4-methylsulfanylbutyl)-2-(3-propan-2-yloxypropyl)guanidine

1-ethyl-3-(4-methylsulfanylbutyl)-2-(3-propan-2-yloxypropyl)guanidine (PubChem CID 111626252) has the molecular formula C14H31N3OS and a molecular weight of 289.49 g/mol. Its IUPAC name is 1-ethyl-3-(4-methylsulfanylbutyl)-2-(3-propan-2-yloxypropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-(4-methylsulfanylbutyl)-2-(3-propan-2-yloxypropyl)guanidine
PubChem CID111626252
Molecular FormulaC14H31N3OS
Molecular Weight289.49 g/mol
Exact Mass289.22
IUPAC Name1-ethyl-3-(4-methylsulfanylbutyl)-2-(3-propan-2-yloxypropyl)guanidine
SMILESCCN/C(=N\CCCOC(C)C)NCCCCSC
InChIInChI=1S/C14H31N3OS/c1-5-15-14(16-9-6-7-12-19-4)17-10-8-11-18-13(2)3/h13H,5-12H2,1-4H3,(H2,15,16,17)
InChIKeyASELZUIRZRFGMV-UHFFFAOYSA-N
XLogP2.50
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.49
LogP ≤ 52.50
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'}

Analyze 1-ethyl-3-(4-methylsulfanylbutyl)-2-(3-propan-2-yloxypropyl)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-ethyl-3-(4-methylpentyl)-2-(3-propan-2-yloxypropyl)guanidine
CID 111246759
2-(4-ethoxybutyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111628545
1-ethyl-3-(4-methylsulfanylbutyl)-2-propylguanidine;hydroiodide
CID 111628817
2-(3-cyclopentyloxypropyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine
CID 111628716
1-ethyl-2-(4-methylsulfanylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111627099
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine
CID 111627076
1-ethyl-2-(3-methoxypropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 110975570
propan-2-yl 3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111627085
1-ethyl-3-(3-methylbutan-2-yl)-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111001808
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111609351
1-ethyl-3-(4-methylsulfanylbutyl)-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111628108
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-propan-2-yloxypropyl)guanidine
CID 111246701

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-methylsulfanylbutyl)-2-(3-propan-2-yloxypropyl)guanidine?
The IUPAC name of 1-ethyl-3-(4-methylsulfanylbutyl)-2-(3-propan-2-yloxypropyl)guanidine (CID 111626252) is 1-ethyl-3-(4-methylsulfanylbutyl)-2-(3-propan-2-yloxypropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-(4-methylsulfanylbutyl)-2-(3-propan-2-yloxypropyl)guanidine?
The canonical SMILES for 1-ethyl-3-(4-methylsulfanylbutyl)-2-(3-propan-2-yloxypropyl)guanidine is CCN/C(=N\CCCOC(C)C)NCCCCSC.
What is the InChIKey of 1-ethyl-3-(4-methylsulfanylbutyl)-2-(3-propan-2-yloxypropyl)guanidine?
The InChIKey is ASELZUIRZRFGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3OS/c1-5-15-14(16-9-6-7-12-19-4)17-10-8-11-18-13(2)3/h13H,5-12H2,1-4H3,(H2,15,16,17).
What are the key properties of 1-ethyl-3-(4-methylsulfanylbutyl)-2-(3-propan-2-yloxypropyl)guanidine?
1-ethyl-3-(4-methylsulfanylbutyl)-2-(3-propan-2-yloxypropyl)guanidine has a molecular weight of 289.49 g/mol, XLogP of 2.50, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-methylsulfanylbutyl)-2-(3-propan-2-yloxypropyl)guanidine is sourced from PubChem (CID 111626252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).